2-(2-chloropyridin-4-yl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 270811
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C11H10ClN3O/c1-6-7(2)14-10(15-11(6)16)8-3-4-13-9(12)5-8/h3-5H,1-2H3,(H,14,15,16)
• InChIKey: PAIRXQOMYHXSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridin-4-yl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-chloropyridin-4-yl)-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-chloropyridin-4-yl)-5,6-dimethylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD17976994
• PubChem SID: 164326721
• PubChem CID: 50987613

CALCULATED PROPERTIES

• Acid pKa: 11.059895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5492606
• LogD (pH = 7.4): 1.549179
• Log P: 1.5492631
• Molar Refractivity: 63.9056 cm^3
• Polarizability: 23.391731 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%