6-amino-2-{[3-(trifluoromethyl)phenyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60998
• Molecular Formular: C11H9F3N4O
• Molecular Mass: 270.2105696
• Monoisotopic Mass: 270.07284559
• SMILES: c1(nc(cc(=O)[nH]1)N)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N4O/c12-11(13,14)6-2-1-3-7(4-6)16-10-17-8(15)5-9(19)18-10/h1-5H,(H4,15,16,17,18,19)
• InChIKey: NTJULGJPDMRJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-{[3-(trifluoromethyl)phenyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-{[3-(trifluoromethyl)phenyl]amino}-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-{[3-(trifluoromethyl)phenyl]-amino}pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD19103582
• PubChem SID: 162026739
• PubChem CID: 50878137

CALCULATED PROPERTIES

• Acid pKa: 10.442188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7732414
• LogD (pH = 7.4): 1.7748896
• Log P: 1.7752641
• Molar Refractivity: 73.3912 cm^3
• Polarizability: 22.205452 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false