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

• ChemBase ID: 113013
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: n1c(c(c(nc1OC)C)C#N)N
• Canonical SMILES: COc1nc(C)c(c(n1)N)C#N
• InChI: InChI=1S/C7H8N4O/c1-4-5(3-8)6(9)11-7(10-4)12-2/h1-2H3,(H2,9,10,11)
• InChIKey: QTTWVMCKPIZALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methoxy-6-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-methoxy-6-methylpyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-methoxy-6-methylpyrimidine-5-carbonitrile

Database IDs

• PubChem SID: 162106847
• PubChem CID: 21784480

CALCULATED PROPERTIES

• Acid pKa: 18.045286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32364333
• LogD (pH = 7.4): 0.32384557
• Log P: 0.32384816
• Molar Refractivity: 44.4585 cm^3
• Polarizability: 15.853025 Å^3
• Polar Surface Area: 84.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242 °C

Product Information

• Purity: >97%