N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine

• ChemBase ID: 293189
• Molecular Formular: C18H16Cl2FN3O2
• Molecular Mass: 396.2429432
• Monoisotopic Mass: 395.06036035
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCl
• Canonical SMILES: ClCCCOc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H16Cl2FN3O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-19)18(23-10-22-15)24-11-3-4-14(21)13(20)7-11/h3-4,7-10H,2,5-6H2,1H3,(H,22,23,24)
• InChIKey: LYHIGZLXZKJTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine
• Synonyms: N-(3-Chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine

Database IDs

• CAS Number: 912556-91-3
• PubChem SID: 180678720
• PubChem CID: 50742265

CALCULATED PROPERTIES

• Acid pKa: 16.105078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.562097
• LogD (pH = 7.4): 4.6145864
• Log P: 4.6152997
• Molar Refractivity: 99.7565 cm^3
• Polarizability: 38.911728 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%