6-methyl-2-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 256400
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1([nH]c(=O)cc(n1)C)c1cnccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccnc1
• InChI: InChI=1S/C10H9N3O/c1-7-5-9(14)13-10(12-7)8-3-2-4-11-6-8/h2-6H,1H3,(H,12,13,14)
• InChIKey: XCFHAJVBGFMEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-(pyridin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-pyridin-3-ylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD00113965
• PubChem SID: 164312310
• PubChem CID: 2726255

CALCULATED PROPERTIES

• Acid pKa: 11.319108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32777008
• LogD (pH = 7.4): 0.3294227
• Log P: 0.32949078
• Molar Refractivity: 53.6824 cm^3
• Polarizability: 19.593214 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.061

Product Information

• Purity: 95%