2-[(6-methoxy-4-methylquinazolin-2-yl)amino]quinazolin-4-ol

• ChemBase ID: 185944
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c1(nc(c2c(n1)cccc2)O)Nc1nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)Nc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C18H15N5O2/c1-10-13-9-11(25-2)7-8-15(13)21-17(19-10)23-18-20-14-6-4-3-5-12(14)16(24)22-18/h3-9H,1-2H3,(H2,19,20,21,22,23,24)
• InChIKey: RNKTXYLZDXBHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]quinazolin-4-ol
• IUPAC Traditional name: 2-[(6-methoxy-4-methylquinazolin-2-yl)amino]quinazolin-4-ol

Database IDs

• PubChem SID: 164241854
• PubChem CID: 813180

CALCULATED PROPERTIES

• Acid pKa: 7.033794
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.9257443
• LogD (pH = 7.4): 3.4412942
• Log P: 3.9389682
• Molar Refractivity: 93.2703 cm^3
• Polarizability: 37.396206 Å^3
• Polar Surface Area: 93.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds