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

• ChemBase ID: 80916
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1(c(nc2c(cccc2)c1=O)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C11H11N3O3/c1-2-17-11(16)9-13-8-6-4-3-5-7(8)10(15)14(9)12/h3-6H,2,12H2,1H3
• InChIKey: DFZDBVNZBHJMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00106583
• PubChem SID: 162068035
• PubChem CID: 2776745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1725034
• LogD (pH = 7.4): 1.1725931
• Log P: 1.1725943
• Molar Refractivity: 63.1866 cm^3
• Polarizability: 22.753725 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true