2-[(2-{[2-(4-methoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 224857
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: n1c(c2c(nc1NCCc1ccc(cc1)OC)cccc2)NCCO.Cl
• Canonical SMILES: OCCNc1nc(NCCc2ccc(cc2)OC)nc2c1cccc2.Cl
• InChI: InChI=1S/C19H22N4O2.ClH/c1-25-15-8-6-14(7-9-15)10-11-21-19-22-17-5-3-2-4-16(17)18(23-19)20-12-13-24;/h2-9,24H,10-13H2,1H3,(H2,20,21,22,23);1H
• InChIKey: OGDDTORRSGFFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(4-methoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(2-{[2-(4-methoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethanol hydrochloride

Database IDs

• PubChem SID: 164280767
• PubChem CID: 52994409

CALCULATED PROPERTIES

• Acid pKa: 15.455744
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6840347
• LogD (pH = 7.4): 2.734029
• Log P: 2.8092234
• Molar Refractivity: 101.5707 cm^3
• Polarizability: 38.343544 Å^3
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds