6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine

• ChemBase ID: 5253
• Molecular Formular: C19H19F3N4
• Molecular Mass: 360.3761696
• Monoisotopic Mass: 360.15618129
• SMILES: c1c(cccc1c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C)N
• Canonical SMILES: Nc1cccc(c1)c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C
• InChI: InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
• InChIKey: XQKJVNGGVLHNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
• IUPAC Traditional name: 6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
• Synonyms: 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE

Database IDs

• PubChem SID: 99444083; 160968682
• PubChem CID: 5288016

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.541086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9697013
• LogD (pH = 7.4): 4.981708
• Log P: 4.981863
• Molar Refractivity: 98.5846 cm^3
• Polarizability: 37.53295 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.03
• LOG S: -5.09
• Solubility (Water): 2.92e-03 g/l

DETAILS

DrugBank - DB07612

Drug information: experimental