2-propan-2-ylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

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  • Identifiers

    Molecular formula
    C23H27N3O5S

    SMILES
    CC(C)SC1=NC(=O)C2=C(N1)NC3=C(C2C4=CC(=C(C(=C4)OC)OC)OC)C(=O)CCC3

  • Odor profile

    Fragrance
    Roasted 32.26%
    Odorless 30.45%
    Meaty 23.42%
    Savory 23.37%
    Sweet 20.49%
    Vanilla 19.92%
    Spicy 19.76%
    Burnt 19.4%
    Nutty 19.33%
    Animal 18.07%

     

    Flavor
    Bitter 90.47%
    Bland 24.58%
    Odorless 21.33%
    Cedarleaf 20.39%
    Parsley 19.16%
    Sweet-like 18.84%
    Lovage 18.78%
    Carrot 17.87%
    Ripe apricot 17.68%
    Nitrile 17.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.44 (weak base)

    Molecular weight
    457.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1482°C

    Flash point

    • 257.77 ˚C est.

  • Applications

    The compound 2-propan-2-ylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is typically regarded as a synthetic intermediate and building block for chemical libraries in pharmaceutical R&D; potential applications span pharmaceutical development, agrochemical research, coatings/inks, and functional materials for organic electronics or polymers, subject to formulation constraints and local regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.15
    methanol 5.45
    isopropanol 2.91
    water 0.12
    ethyl acetate 7.12
    n-propanol 4.48
    acetone 12.16
    n-butanol 4.66
    acetonitrile 5.62
    DMF 29.92
    toluene 1.08
    isobutanol 3.71
    1,4-dioxane 5.71
    methyl acetate 9.36
    THF 11.05
    2-butanone 12.82
    n-pentanol 4.66
    sec-butanol 3.71
    n-hexane 0.09
    ethylene glycol 3.68
    NMP 40.07
    cyclohexane 0.12
    DMSO 23.92
    n-butyl acetate 6.75
    n-octanol 2.14
    chloroform 15.24
    n-propyl acetate 6.63
    acetic acid 24.89
    dichloromethane 13.33
    cyclohexanone 18.99
    propylene glycol 3.53
    isopropyl acetate 4.83
    DMAc 50.86
    2-ethoxyethanol 12.77
    isopentanol 4.41
    n-heptane 0.1
    ethyl formate 9.05
    1,2-dichloroethane 8.6
    n-hexanol 3.55
    2-methoxyethanol 16.82
    isobutyl acetate 4.71
    tetrachloromethane 2.44
    n-pentyl acetate 8.33
    transcutol 14.95
    n-heptanol 3.44
    ethylbenzene 0.71
    MIBK 5.91
    2-propoxyethanol 14.89
    tert-butanol 2.78
    MTBE 1.44
    2-butoxyethanol 12.08
    propionic acid 10.88
    o-xylene 1.03
    formic acid 15.61
    diethyl ether 1.98
    m-xylene 0.96
    p-xylene 1.08
    chlorobenzene 3.31
    dimethyl carbonate 8.93
    n-octane 0.09
    formamide 17.27
    cyclopentanone 22.27
    2-pentanone 10.14
    anisole 1.78
    cyclopentyl methyl ether 3.24
    gamma-butyrolactone 24.84
    1-methoxy-2-propanol 11.43
    pyridine 7.99
    3-pentanone 8.51
    furfural 23.95
    n-dodecane 0.11
    diethylene glycol 16.44
    diisopropyl ether 0.55
    tert-amyl alcohol 3.47
    acetylacetone 13.32
    n-hexadecane 0.12
    acetophenone 5.96
    methyl propionate 9.36
    isopentyl acetate 6.6
    trichloroethylene 22.88
    n-nonanol 2.46
    cyclohexanol 3.81
    benzyl alcohol 5.55
    2-ethylhexanol 2.48
    isooctanol 2.9
    dipropyl ether 1.5
    1,2-dichlorobenzene 4.16
    ethyl lactate 7.99
    propylene carbonate 15.0
    n-methylformamide 15.42
    2-pentanol 2.52
    n-pentane 0.1
    1-propoxy-2-propanol 9.37
    1-methoxy-2-propyl acetate 9.93
    2-(2-methoxypropoxy) propanol 10.81
    mesitylene 0.57
    ε-caprolactone 16.45
    p-cymene 1.02
    epichlorohydrin 22.0
    1,1,1-trichloroethane 7.16
    2-aminoethanol 4.94
    morpholine-4-carbaldehyde 28.26
    sulfolane 38.24
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 5.14
    n-hexyl acetate 6.54
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 12.05
    sec-butyl acetate 3.85
    tert-butyl acetate 4.39
    decalin 0.11
    glycerin 10.57
    diglyme 16.86
    acrylic acid 14.66
    isopropyl myristate 2.62
    n-butyric acid 13.08
    acetyl acetate 7.57
    di(2-ethylhexyl) phthalate 6.5
    ethyl propionate 5.2
    nitromethane 33.0
    1,2-diethoxyethane 5.0
    benzonitrile 6.67
    trioctyl phosphate 4.74
    1-bromopropane 2.94
    gamma-valerolactone 34.16
    n-decanol 1.88
    triethyl phosphate 4.8
    4-methyl-2-pentanol 1.77
    propionitrile 5.63
    vinylene carbonate 15.67
    1,1,2-trichlorotrifluoroethane 33.92
    DMS 9.38
    cumene 0.66
    2-octanol 2.08
    2-hexanone 7.88
    octyl acetate 4.25
    limonene 1.3
    1,2-dimethoxyethane 11.02
    ethyl orthosilicate 3.72
    tributyl phosphate 5.5
    diacetone alcohol 10.48
    N,N-dimethylaniline 1.79
    acrylonitrile 9.45
    aniline 3.42
    1,3-propanediol 8.56
    bromobenzene 2.41
    dibromomethane 7.21
    1,1,2,2-tetrachloroethane 16.52
    2-methyl-cyclohexyl acetate 5.61
    tetrabutyl urea 8.35
    diisobutyl methanol 1.34
    2-phenylethanol 6.14
    styrene 0.78
    dioctyl adipate 5.58
    dimethyl sulfate 17.97
    ethyl butyrate 5.05
    methyl lactate 12.31
    butyl lactate 9.8
    diethyl carbonate 4.2
    propanediol butyl ether 9.06
    triethyl orthoformate 4.18
    p-tert-butyltoluene 0.85
    methyl 4-tert-butylbenzoate 9.0
    morpholine 8.72
    tert-butylamine 0.91
    n-dodecanol 1.42
    dimethoxymethane 12.63
    ethylene carbonate 12.62
    cyrene 17.49
    2-ethoxyethyl acetate 13.48
    2-ethylhexyl acetate 5.37
    1,2,4-trichlorobenzene 6.02
    4-methylpyridine 7.02
    dibutyl ether 1.51
    2,6-dimethyl-4-heptanol 1.34
    DEF 13.52
    dimethyl isosorbide 15.87
    tetrachloroethylene 12.11
    eugenol 11.28
    triacetin 11.22
    span 80 9.21
    1,4-butanediol 5.4
    1,1-dichloroethane 6.38
    2-methyl-1-pentanol 4.72
    methyl formate 13.95
    2-methyl-1-butanol 4.6
    n-decane 0.16
    butyronitrile 5.59
    3,7-dimethyl-1-octanol 2.05
    1-chlorooctane 0.97
    1-chlorotetradecane 0.5
    n-nonane 0.12
    undecane 0.13
    tert-butylcyclohexane 0.08
    cyclooctane 0.06
    cyclopentanol 5.01
    tetrahydropyran 3.34
    tert-amyl methyl ether 1.89
    2,5,8-trioxanonane 13.79
    1-hexene 0.51
    2-isopropoxyethanol 8.61
    2,2,2-trifluoroethanol 19.28
    methyl butyrate 7.52

    Scent© AI

1 3

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
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