4-amino-6-methoxypyrimidine-5-carbonitrile

• ChemBase ID: 807616
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c1(c(ncnc1OC)N)C#N
• Canonical SMILES: COc1ncnc(c1C#N)N
• InChI: InChI=1S/C6H6N4O/c1-11-6-4(2-7)5(8)9-3-10-6/h3H,1H3,(H2,8,9,10)
• InChIKey: OZPIDCXNNNZWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methoxypyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-methoxypyrimidine-5-carbonitrile
• Synonyms: 4-AMINO-6-METHOXYPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 900480-19-5

CALCULATED PROPERTIES

• Acid pKa: 17.825129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10808371
• LogD (pH = 7.4): 0.10814866
• Log P: 0.108149484
• Molar Refractivity: 40.2345 cm^3
• Polarizability: 14.0977955 Å^3
• Polar Surface Area: 84.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%