5-(aminomethyl)-2-methylpyrimidin-4-amine

• ChemBase ID: 2902
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: Cc1ncc(CN)c(N)n1
• Canonical SMILES: NCc1cnc(nc1N)C
• InChI: InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)
• InChIKey: OZOHTVFCSKFMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-(aminomethyl)-2-methylpyrimidin-4-amine
• Synonyms: 5-(Aminomethyl)-2-Methylpyrimidin-4-Amine; 4-Amino-5-aminomethyl-2-methylpyrimidine; 4-Amino-2-methyl-5-pyrimidinemethanamine Dihydrochloride; 4-Amino-5-aminomethyl-2-methylpyrimidine Dihydrochloride; 4-Amino-2-methyl-5-pyrimidinemethanamine; Grewe Diamine

Database IDs

• CAS Number: 874-43-1; 95-02-3
• MDL Number: MFCD00078880
• PubChem SID: 46508401; 160966349
• PubChem CID: 66762

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3153434
• LogD (pH = 7.4): -1.5956383
• Log P: -0.4674909
• Molar Refractivity: 40.834 cm^3
• Polarizability: 14.805222 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.75
• LOG S: -0.85
• Solubility (Water): 1.95e+01 g/l

PROPERTIES

Physical Property

• Solubility: Dimethyl Sufloxide; Dimethylformamide; Methanol; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 114-116°C; 257-262°C (dec.)
• Hydrophobicity(logP): -0.923

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

DrugBank - DB03204

Drug information: experimental

Toronto Research Chemicals - A581875

Substrate for TenA enzyme in the thiamin salvage pathway

Toronto Research Chemicals - A581865

Substrate for TenA enzyme in the thiamin salvage pathway

REFERENCES

• Jenkins, A., et al.: Nat. Chem. Biol., 3, 492 (2007)
• Jenkins, A., et al.: Bioorg. Chem., 36, 29 (2007)
• Jenkins, A., et al.: Nat. Chem. Biol., 3, 492 (2007)
• Jenkins, A., et al.: Bioorg. Chem., 36, 29 (2007)