N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine

• ChemBase ID: 312820
• Molecular Formular: C16H13ClFN3O2
• Molecular Mass: 333.7447232
• Monoisotopic Mass: 333.06803257
• SMILES: c12c(cc(c(c2)OC)OC)ncnc1Nc1c(cc(cc1)Cl)F
• Canonical SMILES: COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-12-4-3-9(17)5-11(12)18/h3-8H,1-2H3,(H,19,20,21)
• InChIKey: YHUIUSRCUKUUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
• Synonyms: ZM 306416

Database IDs

• CAS Number: 690206-97-4

CALCULATED PROPERTIES

• Acid pKa: 13.721369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8496478
• LogD (pH = 7.4): 3.8903053
• Log P: 3.8908498
• Molar Refractivity: 85.5478 cm^3
• Polarizability: 33.349716 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: VEGFR

Product Information

• Salt Data: Free Base