5-chloro-6-hydroxy-2-methyl-4,5-dihydropyrimidin-4-one

• ChemBase ID: 292634
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: CC1=NC(=O)C(Cl)C(=N1)O
• Canonical SMILES: CC1=NC(=O)C(C(=N1)O)Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-2-7-4(9)3(6)5(10)8-2/h3H,1H3,(H,7,8,9,10)
• InChIKey: QOMMHMIKVITLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-hydroxy-2-methyl-4,5-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-chloro-6-hydroxy-2-methyl-5H-pyrimidin-4-one
• Synonyms: 5-Chloro-6-hydroxy-2-methylpyrimidin-4(3H)-one

Database IDs

• CAS Number: 1194-76-9
• PubChem SID: 180678165
• PubChem CID: 73994932

CALCULATED PROPERTIES

• Acid pKa: 1.7198485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6591303
• LogD (pH = 7.4): -4.4620533
• Log P: -0.30370516
• Molar Refractivity: 34.0661 cm^3
• Polarizability: 13.226279 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%