6-chloro-2-hydroxy-3-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 80201
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: n1c(n(C)c(=O)cc1Cl)O
• Canonical SMILES: Cn1c(O)nc(cc1=O)Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)
• InChIKey: SGLXGFAZAARYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-hydroxy-3-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-chloro-2-hydroxy-3-methylpyrimidin-4-one
• Synonyms: 6-chloro-2-hydroxy-3-methyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD00829289
• PubChem SID: 162067321
• PubChem CID: 96141

CALCULATED PROPERTIES

• Acid pKa: 5.2503414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41397095
• LogD (pH = 7.4): -1.2776794
• Log P: 0.8573004
• Molar Refractivity: 46.2379 cm^3
• Polarizability: 13.391332 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true