2-[(2-{[3-(1-hydroxyethyl)phenyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 224519
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: n1c(nc2c(c1NCCO)cccc2)Nc1cc(C(O)C)ccc1.Cl
• Canonical SMILES: OCCNc1nc(Nc2cccc(c2)C(O)C)nc2c1cccc2.Cl
• InChI: InChI=1S/C18H20N4O2.ClH/c1-12(24)13-5-4-6-14(11-13)20-18-21-16-8-3-2-7-15(16)17(22-18)19-9-10-23;/h2-8,11-12,23-24H,9-10H2,1H3,(H2,19,20,21,22);1H
• InChIKey: YDVRRKJVEACKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280429
• PubChem CID: 52994306

CALCULATED PROPERTIES

• Acid pKa: 13.5016365
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2926948
• LogD (pH = 7.4): 2.5652077
• Log P: 2.5701332
• Molar Refractivity: 95.267 cm^3
• Polarizability: 36.512444 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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