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

• ChemBase ID: 807619
• Molecular Formular: C6H9N5O
• Molecular Mass: 167.16856
• Monoisotopic Mass: 167.08070993
• SMILES: c1(c(nc(nc1N)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)nc(nc1N)C
• InChI: InChI=1S/C6H9N5O/c1-2-10-4(7)3(6(9)12)5(8)11-2/h1H3,(H2,9,12)(H4,7,8,10,11)
• InChIKey: VTIFLWWHLBRIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 4,6-diamino-2-methylpyrimidine-5-carboxamide
• Synonyms: 4,6-DIAMINO-2-METHYLPYRIMIDINE-5-CARBOXAMIDE

Database IDs

• CAS Number: 900472-89-1

CALCULATED PROPERTIES

• Acid pKa: 13.545835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5151902
• LogD (pH = 7.4): -0.0033164658
• Log P: 0.32371968
• Molar Refractivity: 46.4529 cm^3
• Polarizability: 15.516572 Å^3
• Polar Surface Area: 120.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%