4-Amino-5,6-dimethylthieno(2,3-d)pyrimidin-2(1H)-one

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  • Identifiers

    CAS number
    121746-18-7

    Molecular formula
    C8H9N3OS

    SMILES
    CC1=C(SC2=NC(=O)NC(=C12)N)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 41.58%
    Meaty 39.98%
    Odorless 39.21%
    Burnt 34.1%
    Nutty 30.38%
    Cooked 26.15%
    Savory 25.64%
    Musty 24.21%
    Sulfurous 22.8%
    Bitter 22.19%

     

    Flavor
    Bitter 72.07%
    Nutty 28.22%
    Roasted 28.18%
    Odorless 27.28%
    Cocoa 25.78%
    Soybean 22.62%
    Bread crust 22.28%
    Mold 21.63%
    Very strong 21.39%
    Scallion 21.36%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    6.73 (neutral)

    Molecular weight
    195.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    586°C

    Flash point

    • 219.65 ˚C est.

  • Synonyms

    • 121746-18-7
    • 4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2(1H)-one
    • 2VLS8HFV5E
    • Fema No. 4669
    • UNII-2VLS8HFV5E
    • 4-Amino-5,6-dimethylthieno(2,3-d)pyrimidin-2(1H)-one
    • DTXSID401019838
    • RefChem:97777
    • DTXCID601332749
    • 4-amino-5,6-dimethyl-1H,2H-thieno[2,3-d]pyrimidin-2-one
    • 4-amino-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-2-one
    • SCHEMBL641559
    • SCHEMBL6015528
    • SCHEMBL16428676
    • 4-amino-5,6-dimethylthieno[2,3-d]pyrimidine-2(1H)-one
    • NS00124430
    • 121746-18-7

  • Applications

    4-Amino-5,6-dimethylthieno(2,3-d)pyrimidin-2(1H)-one, CAS 121746-18-7, is primarily used as an intermediate and building block in pharmaceutical research, enabling access to diverse thieno(2,3-d)pyrimidin-2(1H)-one frameworks for the development of kinase inhibitors and other drug candidates. In drug discovery, it is commonly evaluated as a scaffold for the synthesis of heterocyclic libraries, allowing rapid diversification via functionalization at the amino and carbonyl sites. The compound can also serve as a precursor in organic synthesis to generate related heterocycles through ring transformations, and it may be used in agrochemical research as a starting point for exploring heterocyclic chemistries with herbicidal or pest-control potential. Additionally, owing to its rigid fused heteroaromatic core, it is sometimes investigated in materials chemistry as a scaffold for functionalization in organic electronics or as a ligand precursor in coordination chemistry, subject to formulation considerations and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.05
    methanol 0.08
    isopropanol 0.05
    water 0.04
    ethyl acetate 0.11
    n-propanol 0.05
    acetone 0.07
    n-butanol 0.09
    acetonitrile 0.06
    DMF 0.99
    toluene 0.01
    isobutanol 0.06
    1,4-dioxane 0.11
    methyl acetate 0.13
    THF 1.85
    2-butanone 0.17
    n-pentanol 0.1
    sec-butanol 0.06
    n-hexane 0.0
    ethylene glycol 0.26
    NMP 9.08
    cyclohexane 0.0
    DMSO 3.7
    n-butyl acetate 0.7
    n-octanol 0.18
    chloroform 0.1
    n-propyl acetate 0.2
    acetic acid 0.35
    dichloromethane 0.1
    cyclohexanone 0.57
    propylene glycol 0.37
    isopropyl acetate 0.12
    DMAc 2.56
    2-ethoxyethanol 0.79
    isopentanol 0.16
    n-heptane 0.0
    ethyl formate 0.23
    1,2-dichloroethane 0.07
    n-hexanol 0.3
    2-methoxyethanol 2.02
    isobutyl acetate 0.2
    tetrachloromethane 0.03
    n-pentyl acetate 0.64
    transcutol 1.81
    n-heptanol 0.34
    ethylbenzene 0.01
    MIBK 0.26
    2-propoxyethanol 3.62
    tert-butanol 0.13
    MTBE 0.03
    2-butoxyethanol 2.41
    propionic acid 0.3
    o-xylene 0.02
    formic acid 0.72
    diethyl ether 0.01
    m-xylene 0.02
    p-xylene 0.03
    chlorobenzene 0.04
    dimethyl carbonate 0.34
    n-octane 0.0
    formamide 0.97
    cyclopentanone 2.31
    2-pentanone 0.19
    anisole 0.1
    cyclopentyl methyl ether 0.24
    gamma-butyrolactone 4.42
    1-methoxy-2-propanol 1.96
    pyridine 0.14
    3-pentanone 0.1
    furfural 4.56
    n-dodecane 0.0
    diethylene glycol 4.63
    diisopropyl ether 0.01
    tert-amyl alcohol 0.17
    acetylacetone 0.53
    n-hexadecane 0.0
    acetophenone 0.38
    methyl propionate 0.22
    isopentyl acetate 0.99
    trichloroethylene 0.26
    n-nonanol 0.21
    cyclohexanol 0.08
    benzyl alcohol 0.22
    2-ethylhexanol 0.28
    isooctanol 0.35
    dipropyl ether 0.09
    1,2-dichlorobenzene 0.14
    ethyl lactate 0.86
    propylene carbonate 1.93
    n-methylformamide 0.51
    2-pentanol 0.06
    n-pentane 0.0
    1-propoxy-2-propanol 2.42
    1-methoxy-2-propyl acetate 1.65
    2-(2-methoxypropoxy) propanol 2.94
    mesitylene 0.02
    ε-caprolactone 1.1
    p-cymene 0.08
    epichlorohydrin 2.82
    1,1,1-trichloroethane 0.1
    2-aminoethanol 0.35
    morpholine-4-carbaldehyde 3.72
    sulfolane 14.12
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.47
    n-hexyl acetate 0.61
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.63
    sec-butyl acetate 0.16
    tert-butyl acetate 0.31
    decalin 0.0
    glycerin 2.67
    diglyme 3.37
    acrylic acid 0.5
    isopropyl myristate 0.26
    n-butyric acid 0.5
    acetyl acetate 0.15
    di(2-ethylhexyl) phthalate 0.99
    ethyl propionate 0.24
    nitromethane 0.99
    1,2-diethoxyethane 0.24
    benzonitrile 0.25
    trioctyl phosphate 0.72
    1-bromopropane 0.02
    gamma-valerolactone 5.02
    n-decanol 0.16
    triethyl phosphate 0.82
    4-methyl-2-pentanol 0.1
    propionitrile 0.08
    vinylene carbonate 1.08
    1,1,2-trichlorotrifluoroethane 4.2
    DMS 0.71
    cumene 0.03
    2-octanol 0.21
    2-hexanone 0.29
    octyl acetate 0.41
    limonene 0.09
    1,2-dimethoxyethane 1.01
    ethyl orthosilicate 0.63
    tributyl phosphate 0.72
    diacetone alcohol 1.69
    N,N-dimethylaniline 0.14
    acrylonitrile 0.19
    aniline 0.06
    1,3-propanediol 0.63
    bromobenzene 0.03
    dibromomethane 0.05
    1,1,2,2-tetrachloroethane 0.29
    2-methyl-cyclohexyl acetate 0.84
    tetrabutyl urea 1.19
    diisobutyl methanol 0.18
    2-phenylethanol 0.6
    styrene 0.01
    dioctyl adipate 0.6
    dimethyl sulfate 2.46
    ethyl butyrate 0.46
    methyl lactate 1.51
    butyl lactate 1.65
    diethyl carbonate 0.44
    propanediol butyl ether 1.85
    triethyl orthoformate 0.59
    p-tert-butyltoluene 0.08
    methyl 4-tert-butylbenzoate 1.87
    morpholine 0.24
    tert-butylamine 0.03
    n-dodecanol 0.11
    dimethoxymethane 0.56
    ethylene carbonate 0.66
    cyrene 5.21
    2-ethoxyethyl acetate 0.99
    2-ethylhexyl acetate 0.72
    1,2,4-trichlorobenzene 0.27
    4-methylpyridine 0.16
    dibutyl ether 0.09
    2,6-dimethyl-4-heptanol 0.18
    DEF 0.33
    dimethyl isosorbide 7.73
    tetrachloroethylene 0.16
    eugenol 2.74
    triacetin 0.93
    span 80 1.86
    1,4-butanediol 0.25
    1,1-dichloroethane 0.04
    2-methyl-1-pentanol 0.18
    methyl formate 0.42
    2-methyl-1-butanol 0.13
    n-decane 0.0
    butyronitrile 0.11
    3,7-dimethyl-1-octanol 0.22
    1-chlorooctane 0.04
    1-chlorotetradecane 0.02
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.29
    tetrahydropyran 0.05
    tert-amyl methyl ether 0.07
    2,5,8-trioxanonane 3.46
    1-hexene 0.01
    2-isopropoxyethanol 0.56
    2,2,2-trifluoroethanol 0.75
    methyl butyrate 0.4

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
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Rinse-off products applied to the hair with some hand contact
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Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
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Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
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Category 4
Products related to fine fragrance
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Products with body and hand exposure, primarily rinse off
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Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction