4,6-diamino-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 807618
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: c1(c(nc(nc1N)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(nc1N)C
• InChI: InChI=1S/C6H7N5/c1-3-10-5(8)4(2-7)6(9)11-3/h1H3,(H4,8,9,10,11)
• InChIKey: AOOIPJVCCZPHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4,6-diamino-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4,6-DIAMINO-2-METHYL-5-PYRIMIDINECARBONITRILE

Database IDs

• CAS Number: 76587-28-5

CALCULATED PROPERTIES

• Acid pKa: 18.616215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0426182
• LogD (pH = 7.4): 0.097543515
• Log P: 0.099660225
• Molar Refractivity: 43.0961 cm^3
• Polarizability: 14.454648 Å^3
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%