6-chloro-2-hydroxy-3-methyl-5-nitro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 80202
• Molecular Formular: C5H4ClN3O4
• Molecular Mass: 205.55596
• Monoisotopic Mass: 204.9890333
• SMILES: n1c(O)n(c(=O)c(c1Cl)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc(n(c1=O)C)O
• InChI: InChI=1S/C5H4ClN3O4/c1-8-4(10)2(9(12)13)3(6)7-5(8)11/h1H3,(H,7,11)
• InChIKey: PRHMVAKNXHWSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-hydroxy-3-methyl-5-nitro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-chloro-2-hydroxy-3-methyl-5-nitropyrimidin-4-one
• Synonyms: 6-chloro-2-hydroxy-3-methyl-5-nitro-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD00666952
• PubChem SID: 162067322
• PubChem CID: 247192

CALCULATED PROPERTIES

• Acid pKa: 4.8113527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15065137
• LogD (pH = 7.4): -1.9243585
• Log P: 0.61828864
• Molar Refractivity: 52.5316 cm^3
• Polarizability: 15.566283 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true