ethyl 3-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxylate

• ChemBase ID: 222416
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C12H12N2O3/c1-3-17-12(16)10-13-9-7-5-4-6-8(9)11(15)14(10)2/h4-7H,3H2,1-2H3
• InChIKey: LEOZASWRJBTDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-4-oxoquinazoline-2-carboxylate

Database IDs

• PubChem SID: 164278326
• PubChem CID: 39378069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.692746
• LogD (pH = 7.4): 1.692746
• Log P: 1.692746
• Molar Refractivity: 63.5992 cm^3
• Polarizability: 23.150547 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds