4-amino-2-methyl-6-(propan-2-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 804333
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c1(c(nc(nc1C(C)C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(nc1C(C)C)C
• InChI: InChI=1S/C9H12N4/c1-5(2)8-7(4-10)9(11)13-6(3)12-8/h5H,1-3H3,(H2,11,12,13)
• InChIKey: BDJPNMVNZJNBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methyl-6-(propan-2-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-isopropyl-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-AMINO-6-ISOPROPYL-2-METHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 1196155-69-7

CALCULATED PROPERTIES

• Acid pKa: 18.792881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6361334
• LogD (pH = 7.4): 1.640304
• Log P: 1.6403574
• Molar Refractivity: 51.8751 cm^3
• Polarizability: 18.72532 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%