2-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 224829
• Molecular Formular: C20H25ClN4O3
• Molecular Mass: 404.8905
• Monoisotopic Mass: 404.16151836
• SMILES: n1c(c2c(nc1NCCc1cc(c(cc1)OC)OC)cccc2)NCCO.Cl
• Canonical SMILES: OCCNc1nc(NCCc2ccc(c(c2)OC)OC)nc2c1cccc2.Cl
• InChI: InChI=1S/C20H24N4O3.ClH/c1-26-17-8-7-14(13-18(17)27-2)9-10-22-20-23-16-6-4-3-5-15(16)19(24-20)21-11-12-25;/h3-8,13,25H,9-12H2,1-2H3,(H2,21,22,23,24);1H
• InChIKey: AZPVZJDLJNSSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethanol hydrochloride

Database IDs

• PubChem SID: 164280739
• PubChem CID: 52994399

CALCULATED PROPERTIES

• Acid pKa: 15.455724
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5263635
• LogD (pH = 7.4): 2.5763576
• Log P: 2.6515522
• Molar Refractivity: 108.0339 cm^3
• Polarizability: 40.854874 Å^3
• Polar Surface Area: 88.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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