2-[(4-fluorophenyl)amino]-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60918
• Molecular Formular: C12H12FN3O
• Molecular Mass: 233.2415832
• Monoisotopic Mass: 233.09644024
• SMILES: [nH]1c(nc(c(c1=O)C)C)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C12H12FN3O/c1-7-8(2)14-12(16-11(7)17)15-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H2,14,15,16,17)
• InChIKey: ABZSCKQLFVOMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)amino]-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(4-fluorophenyl)amino]-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-[(4-Fluorophenyl)amino]-5,6-dimethylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD09438525
• PubChem SID: 162026659
• PubChem CID: 11708462

CALCULATED PROPERTIES

• Acid pKa: 10.983117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1380024
• LogD (pH = 7.4): 2.1388278
• Log P: 2.13894
• Molar Refractivity: 64.8741 cm^3
• Polarizability: 23.168732 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false