4-ethyl-6-hydroxy-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 804326
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(c(nc(nc1O)C)CC)C#N
• Canonical SMILES: CCc1nc(C)nc(c1C#N)O
• InChI: InChI=1S/C8H9N3O/c1-3-7-6(4-9)8(12)11-5(2)10-7/h3H2,1-2H3,(H,10,11,12)
• InChIKey: WBGJJCMYRFLSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-hydroxy-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-ethyl-6-hydroxy-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-ETHYL-6-HYDROXY-2-METHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 64929-23-3

CALCULATED PROPERTIES

• Acid pKa: 11.051181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.604957
• LogD (pH = 7.4): 1.6048639
• Log P: 1.6049582
• Molar Refractivity: 44.5811 cm^3
• Polarizability: 16.377844 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%