3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 4579
• Molecular Formular: C23H17F3N4O
• Molecular Mass: 422.4024896
• Monoisotopic Mass: 422.13544584
• SMILES: c1c2c(nc(n1)N)ccc(c2)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Nc1ncc2c(n1)ccc(c2)c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
• InChIKey: YEIASMOUYNOXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

Database IDs

• PubChem SID: 99443396; 160968011
• PubChem CID: 15991573

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.489231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.391039
• LogD (pH = 7.4): 5.4050865
• Log P: 5.4053025
• Molar Refractivity: 115.1315 cm^3
• Polarizability: 43.394997 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.34
• LOG S: -5.63
• Solubility (Water): 9.88e-04 g/l

DETAILS

DrugBank - DB06925

Drug information: experimental