6-(dimethylamino)-5-fluoro-1,2-dihydropyrimidin-2-one

• ChemBase ID: 71939
• Molecular Formular: C6H8FN3O
• Molecular Mass: 157.1456232
• Monoisotopic Mass: 157.06514011
• SMILES: c1nc(=O)[nH]c(c1F)N(C)C
• Canonical SMILES: CN(c1[nH]c(=O)ncc1F)C
• InChI: InChI=1S/C6H8FN3O/c1-10(2)5-4(7)3-8-6(11)9-5/h3H,1-2H3,(H,8,9,11)
• InChIKey: ODSMLDZBFVDLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-5-fluoro-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-(dimethylamino)-5-fluoro-3H-pyrimidin-2-one
• Synonyms: 6-(Dimethylamino)-5-fluoropyrimidin-2(1H)-one; 6-(dimethylamino)-5-fluoro-2(1H)-pyrimidinone

Database IDs

• MDL Number: MFCD20441373
• PubChem SID: 162103952
• PubChem CID: 56763769

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.13352086
• LogD (pH = 7.4): -0.20314378
• Log P: -0.13253455
• Molar Refractivity: 48.287 cm^3
• Polarizability: 13.73736 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.095156
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT