5-fluoro-6-methoxy-1,2-dihydropyrimidin-2-one

• ChemBase ID: 71941
• Molecular Formular: C5H5FN2O2
• Molecular Mass: 144.1038032
• Monoisotopic Mass: 144.03350563
• SMILES: c1nc(=O)[nH]c(c1F)OC
• Canonical SMILES: COc1c(F)cnc(=O)[nH]1
• InChI: InChI=1S/C5H5FN2O2/c1-10-4-3(6)2-7-5(9)8-4/h2H,1H3,(H,7,8,9)
• InChIKey: ASGDDXBMJFMJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-methoxy-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-fluoro-4-methoxy-3H-pyrimidin-2-one
• Synonyms: 5-Fluoro-6-methoxypyrimidin-2(1H)-one; 5-fluoro-6-methoxy-2(1H)-pyrimidinone

Database IDs

• MDL Number: MFCD20441374
• PubChem SID: 162104199
• PubChem CID: 45080429

CALCULATED PROPERTIES

• Acid pKa: 7.0775323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20818533
• LogD (pH = 7.4): -0.59639597
• Log P: -0.19815458
• Molar Refractivity: 41.3114 cm^3
• Polarizability: 11.546977 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT