5-fluoro-2-methoxy-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 795939
• Molecular Formular: C6H7FN2O2
• Molecular Mass: 158.1303832
• Monoisotopic Mass: 158.04915569
• SMILES: c1(c(=O)[nH]c(nc1C)OC)F
• Canonical SMILES: COc1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C6H7FN2O2/c1-3-4(7)5(10)9-6(8-3)11-2/h1-2H3,(H,8,9,10)
• InChIKey: DSJDAYXYEHYGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxy-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-fluoro-2-methoxy-6-methyl-3H-pyrimidin-4-one
• Synonyms: 4(3H)-Pyrimidinone, 5-fluoro-2-methoxy-6-methyl-

Database IDs

• CAS Number: 108195-40-0

CALCULATED PROPERTIES

• Acid pKa: 5.276683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12757485
• LogD (pH = 7.4): -0.43978313
• Log P: 0.47865614
• Molar Refractivity: 37.2642 cm^3
• Polarizability: 13.342077 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%