2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

• ChemBase ID: 254499
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(c(=O)[nH]c(nc1C)CC)C#N
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)C#N
• InChI: InChI=1S/C8H9N3O/c1-3-7-10-5(2)6(4-9)8(12)11-7/h3H2,1-2H3,(H,10,11,12)
• InChIKey: BXMVTPFQHXEIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-ethyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
• Synonyms: 2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD09863278
• PubChem SID: 164310409
• PubChem CID: 25572508

CALCULATED PROPERTIES

• Acid pKa: 7.500734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20156296
• LogD (pH = 7.4): -0.010595412
• Log P: 0.20538323
• Molar Refractivity: 44.8493 cm^3
• Polarizability: 16.302944 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.59

Product Information

• Purity: 95%