4-N-(3-chloro-4-fluorophenyl)-7-[3-(morpholin-4-yl)propoxy]quinazoline-4,6-diamine

• ChemBase ID: 293098
• Molecular Formular: C21H23ClFN5O2
• Molecular Mass: 431.8910232
• Monoisotopic Mass: 431.1524309
• SMILES: Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
• Canonical SMILES: Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H23ClFN5O2/c22-16-10-14(2-3-17(16)23)27-21-15-11-18(24)20(12-19(15)25-13-26-21)30-7-1-4-28-5-8-29-9-6-28/h2-3,10-13H,1,4-9,24H2,(H,25,26,27)
• InChIKey: HBUGOFLVIGUDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(3-chloro-4-fluorophenyl)-7-[3-(morpholin-4-yl)propoxy]quinazoline-4,6-diamine
• IUPAC Traditional name: 4-N-(3-chloro-4-fluorophenyl)-7-[3-(morpholin-4-yl)propoxy]quinazoline-4,6-diamine
• Synonyms: N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine

Database IDs

• CAS Number: 267243-68-5
• MDL Number: MFCD12032145
• PubChem SID: 180678629
• PubChem CID: 10137640

CALCULATED PROPERTIES

• Acid pKa: 16.763252
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5713226
• LogD (pH = 7.4): 2.954782
• Log P: 3.079699
• Molar Refractivity: 115.744 cm^3
• Polarizability: 44.534534 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%