Pyrrolidinyl diaminopyrimidine oxide

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  • Identifiers

    CAS number
    55921-65-8

    Molecular formula
    C8H13N5O

    SMILES
    C1CCN(C1)C2=NC(=N)N(C(=C2)N)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 65.75%
    Roasted 24.39%
    Burnt 22.65%
    Nutty 20.51%
    Meaty 20.44%
    Animal 19.66%
    Popcorn 19.35%
    Fishy 19.35%
    Bitter 19.22%
    Savory 18.9%

     

    Flavor
    Bitter 83.34%
    Odorless 30.83%
    Roasted 22.35%
    Cereal 20.05%
    Bread crust 20.0%
    Sweet-like 19.92%
    Alkaline 19.72%
    Nitrile 19.66%
    Very strong 19.65%
    Scallion 19.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.49 (neutral)

    Molecular weight
    195.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    766°C

    Flash point

    • 221.33 ˚C est.

  • Synonyms

    • 55921-65-8
    • PYRROLIDINYL DIAMINOPYRIMIDINE OXIDE
    • Triaminodil
    • 2,4-Pyrimidinediamine, 6-(1-pyrrolidinyl)-, 3-oxide
    • 23GGI87A7F
    • DTXSID701021789
    • RefChem:871104
    • DTXCID201506756
    • PYRROLIDINYL DIAMINOPYRIMIDINE OXIDE [INCI]
    • 2,6-diamino-4-(pyrrolidin-1-yl)pyrimidine 1-oxide
    • MFCD22041981
    • 3-hydroxy-2-imino-6-pyrrolidin-1-ylpyrimidin-4-amine
    • 2,4-diamino-6-pyrrolidinopyrimidine 3-oxide
    • 6-(1-Pyrrolidinyl)-2,4-pyrimidinediamine 3-oxide
    • UNII-23GGI87A7F
    • 3-Oxy-6-pyrrolidin-1-yl-pyrimidine-2,4-diamine
    • SCHEMBL5309809
    • MSK165164
    • FP76230
    • BS-53285
    • SY260426
    • 4-Pyrrolidine 2,6-diaminopyrimidine 1-oxide
    • N11402
    • 2,6-Diamino-4-(1-pyrrolidinyl)pyrimidine 1-Oxide
    • 2,6-diamino-4-(pyrrolidin-1-yl)pyrimidine1-oxide
    • Q4363471
    • 3-hydroxy-2-imino-6-pyrrolidin-1-yl-pyrimidin-4-amine
    • 55921-65-8

  • Applications

    Pyrrolidinyl diaminopyrimidine oxide (CAS 55921-65-8) is primarily encountered as an advanced intermediate in organic synthesis and can serve as a building block for heterocyclic compounds, including dyes and pigments used in coatings and inks; it is evaluated as a precursor in polymer and plastics chemistry, enabling functionalization of specialty polymers; it may act as a ligand or catalyst in metal-catalyzed transformations; and it can function as a processing aid or stabilizer in certain polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.25
    methanol 47.03
    isopropanol 8.85
    water 9.42
    ethyl acetate 4.89
    n-propanol 14.01
    acetone 8.47
    n-butanol 10.73
    acetonitrile 5.63
    DMF 82.51
    toluene 0.97
    isobutanol 8.46
    1,4-dioxane 6.8
    methyl acetate 4.87
    THF 28.1
    2-butanone 6.6
    n-pentanol 5.97
    sec-butanol 6.63
    n-hexane 0.06
    ethylene glycol 68.98
    NMP 118.3
    cyclohexane 0.16
    DMSO 265.82
    n-butyl acetate 5.18
    n-octanol 1.01
    chloroform 9.67
    n-propyl acetate 3.31
    acetic acid 133.8
    dichloromethane 15.95
    cyclohexanone 19.57
    propylene glycol 105.75
    isopropyl acetate 2.98
    DMAc 74.52
    2-ethoxyethanol 33.12
    isopentanol 8.43
    n-heptane 0.13
    ethyl formate 20.73
    1,2-dichloroethane 8.1
    n-hexanol 5.24
    2-methoxyethanol 112.15
    isobutyl acetate 2.41
    tetrachloromethane 2.08
    n-pentyl acetate 2.72
    transcutol 24.12
    n-heptanol 2.53
    ethylbenzene 0.61
    MIBK 3.5
    2-propoxyethanol 29.24
    tert-butanol 8.23
    MTBE 1.16
    2-butoxyethanol 13.81
    propionic acid 40.65
    o-xylene 1.22
    formic acid 232.93
    diethyl ether 0.78
    m-xylene 1.2
    p-xylene 1.08
    chlorobenzene 3.41
    dimethyl carbonate 8.46
    n-octane 0.06
    formamide 183.52
    cyclopentanone 40.2
    2-pentanone 4.54
    anisole 2.09
    cyclopentyl methyl ether 4.23
    gamma-butyrolactone 78.22
    1-methoxy-2-propanol 52.13
    pyridine 14.6
    3-pentanone 2.76
    furfural 107.68
    n-dodecane 0.05
    diethylene glycol 66.48
    diisopropyl ether 0.37
    tert-amyl alcohol 6.22
    acetylacetone 11.09
    n-hexadecane 0.06
    acetophenone 6.01
    methyl propionate 7.2
    isopentyl acetate 5.27
    trichloroethylene 21.19
    n-nonanol 1.12
    cyclohexanol 6.68
    benzyl alcohol 10.5
    2-ethylhexanol 2.59
    isooctanol 2.23
    dipropyl ether 1.08
    1,2-dichlorobenzene 4.43
    ethyl lactate 12.8
    propylene carbonate 44.76
    n-methylformamide 77.77
    2-pentanol 3.26
    n-pentane 0.08
    1-propoxy-2-propanol 14.15
    1-methoxy-2-propyl acetate 10.68
    2-(2-methoxypropoxy) propanol 11.68
    mesitylene 0.9
    ε-caprolactone 24.04
    p-cymene 1.28
    epichlorohydrin 47.04
    1,1,1-trichloroethane 4.09
    2-aminoethanol 75.86
    morpholine-4-carbaldehyde 64.46
    sulfolane 154.64
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 9.21
    n-hexyl acetate 2.41
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 14.45
    sec-butyl acetate 1.91
    tert-butyl acetate 3.45
    decalin 0.12
    glycerin 200.38
    diglyme 21.41
    acrylic acid 68.74
    isopropyl myristate 0.99
    n-butyric acid 46.07
    acetyl acetate 6.44
    di(2-ethylhexyl) phthalate 5.35
    ethyl propionate 2.92
    nitromethane 95.57
    1,2-diethoxyethane 2.14
    benzonitrile 9.61
    trioctyl phosphate 3.42
    1-bromopropane 1.7
    gamma-valerolactone 81.97
    n-decanol 0.9
    triethyl phosphate 4.6
    4-methyl-2-pentanol 2.4
    propionitrile 4.89
    vinylene carbonate 40.69
    1,1,2-trichlorotrifluoroethane 122.27
    DMS 5.51
    cumene 0.65
    2-octanol 1.05
    2-hexanone 2.74
    octyl acetate 1.68
    limonene 1.45
    1,2-dimethoxyethane 15.31
    ethyl orthosilicate 3.64
    tributyl phosphate 3.59
    diacetone alcohol 15.65
    N,N-dimethylaniline 2.2
    acrylonitrile 13.37
    aniline 6.24
    1,3-propanediol 74.86
    bromobenzene 2.45
    dibromomethane 6.01
    1,1,2,2-tetrachloroethane 16.48
    2-methyl-cyclohexyl acetate 5.03
    tetrabutyl urea 4.87
    diisobutyl methanol 1.59
    2-phenylethanol 8.82
    styrene 0.65
    dioctyl adipate 3.02
    dimethyl sulfate 33.79
    ethyl butyrate 4.01
    methyl lactate 35.98
    butyl lactate 9.7
    diethyl carbonate 4.16
    propanediol butyl ether 16.09
    triethyl orthoformate 3.74
    p-tert-butyltoluene 1.18
    methyl 4-tert-butylbenzoate 7.75
    morpholine 16.37
    tert-butylamine 2.21
    n-dodecanol 0.69
    dimethoxymethane 16.62
    ethylene carbonate 27.2
    cyrene 34.08
    2-ethoxyethyl acetate 5.6
    2-ethylhexyl acetate 3.61
    1,2,4-trichlorobenzene 7.26
    4-methylpyridine 8.46
    dibutyl ether 0.48
    2,6-dimethyl-4-heptanol 1.59
    DEF 11.41
    dimethyl isosorbide 23.29
    tetrachloroethylene 11.22
    eugenol 12.43
    triacetin 6.38
    span 80 12.31
    1,4-butanediol 30.87
    1,1-dichloroethane 3.79
    2-methyl-1-pentanol 5.16
    methyl formate 52.63
    2-methyl-1-butanol 7.62
    n-decane 0.06
    butyronitrile 6.31
    3,7-dimethyl-1-octanol 1.45
    1-chlorooctane 0.28
    1-chlorotetradecane 0.17
    n-nonane 0.05
    undecane 0.05
    tert-butylcyclohexane 0.1
    cyclooctane 0.08
    cyclopentanol 15.59
    tetrahydropyran 3.81
    tert-amyl methyl ether 1.29
    2,5,8-trioxanonane 18.04
    1-hexene 0.25
    2-isopropoxyethanol 13.76
    2,2,2-trifluoroethanol 72.49
    methyl butyrate 5.8

    Scent© AI

1 4

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