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

• ChemBase ID: 270511
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(ncc1)Cl
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccnc(c1)Cl
• InChI: InChI=1S/C10H8ClN3O/c1-6-4-9(15)14-10(13-6)7-2-3-12-8(11)5-7/h2-5H,1H3,(H,13,14,15)
• InChIKey: ZKHMGYNSHSXSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480409
• PubChem SID: 164326421
• PubChem CID: 50987707

CALCULATED PROPERTIES

• Acid pKa: 11.106346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1537101
• LogD (pH = 7.4): 1.1536369
• Log P: 1.1537126
• Molar Refractivity: 59.5485 cm^3
• Polarizability: 21.560247 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.695

Product Information

• Purity: 95%