3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

• ChemBase ID: 3050
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: n1cnc2c(c1Nc1cc(ccc1)O)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)O
• InChI: InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
• InChIKey: BNDYIYYKEIXHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
• IUPAC Traditional name: 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
• Synonyms: 4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline

Database IDs

• PubChem SID: 160966496; 46508544
• PubChem CID: 5687

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.666011
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.787674
• LogD (pH = 7.4): 2.8374958
• Log P: 2.840538
• Molar Refractivity: 82.5075 cm^3
• Polarizability: 32.41215 Å^3

ALOGPS 2.1

• Solubility (Water): 1.33e-01 g/l
• Log P: 3.1
• LOG S: -3.35

DETAILS

DrugBank - DB03365

Drug information: experimental