4-amino-6-methoxy-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 815889
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c1(c(nc(nc1OC)C)N)C#N
• Canonical SMILES: COc1nc(C)nc(c1C#N)N
• InChI: InChI=1S/C7H8N4O/c1-4-10-6(9)5(3-8)7(11-4)12-2/h1-2H3,(H2,9,10,11)
• InChIKey: KHLKNDRAWAFBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methoxy-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-methoxy-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-AMINO-6-METHOXY-2-METHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 76574-35-1

CALCULATED PROPERTIES

• Acid pKa: 18.097301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68359435
• LogD (pH = 7.4): 0.6842803
• Log P: 0.68428904
• Molar Refractivity: 44.8589 cm^3
• Polarizability: 15.84999 Å^3
• Polar Surface Area: 84.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%