3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 5172
• Molecular Formular: C21H15F3N4O
• Molecular Mass: 396.3652096
• Monoisotopic Mass: 396.11979578
• SMILES: c1c2cnc(N)nc2ccc1c1c(=O)n(ccc1C)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)
• InChIKey: HXUZQEYFKAZBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
• Synonyms: 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one

Database IDs

• PubChem SID: 99443999; 160968602
• PubChem CID: 24812719

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.463375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.978441
• LogD (pH = 7.4): 3.98933
• Log P: 3.9894707
• Molar Refractivity: 104.8163 cm^3
• Polarizability: 38.826214 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.54
• LOG S: -4.83
• Solubility (Water): 5.84e-03 g/l

DETAILS

DrugBank - DB07528

Drug information: experimental