2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 221492
• Molecular Formular: C20H21N5O5
• Molecular Mass: 411.41124
• Monoisotopic Mass: 411.1542688
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)NCc1ccncc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)NCc1ccncc1
• InChI: InChI=1S/C20H21N5O5/c1-29-16-7-14-15(8-17(16)30-2)24-12-25(20(14)28)11-19(27)23-10-18(26)22-9-13-3-5-21-6-4-13/h3-8,12H,9-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: BMBRJVPEOCCOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164277402
• PubChem CID: 29147483

CALCULATED PROPERTIES

• Acid pKa: 11.788911
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1808912
• LogD (pH = 7.4): -1.0723337
• Log P: -1.0706905
• Molar Refractivity: 108.7852 cm^3
• Polarizability: 40.43592 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds