2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-(pyrrolidin-1-yl)quinazoline

• ChemBase ID: 194552
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c1(nc(nc2c1cc(c(c2)OCC)OC)c1cc(c(cc1)OC)OC)N1CCCC1
• Canonical SMILES: CCOc1cc2nc(nc(c2cc1OC)N1CCCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H27N3O4/c1-5-30-21-14-17-16(13-20(21)29-4)23(26-10-6-7-11-26)25-22(24-17)15-8-9-18(27-2)19(12-15)28-3/h8-9,12-14H,5-7,10-11H2,1-4H3
• InChIKey: COIYLVRNGXUHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-(pyrrolidin-1-yl)quinazoline
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-(pyrrolidin-1-yl)quinazoline

Database IDs

• PubChem SID: 164250462
• PubChem CID: 1748128

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2432427
• LogD (pH = 7.4): 4.5495887
• Log P: 4.5553455
• Molar Refractivity: 127.0961 cm^3
• Polarizability: 46.004715 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds