methyl 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoate

• ChemBase ID: 119781
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-11(16)8-4-2-3-5-9(8)13-12(14)17/h2-5H,6-7H2,1H3,(H,13,17)
• InChIKey: QCXFSVRWBCAHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(2,4-dioxo-1H-quinazolin-3-yl)propanoate
• Synonyms: methyl 3-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)propanoate

Database IDs

• PubChem SID: 162107911
• PubChem CID: 16394703

CALCULATED PROPERTIES

• Acid pKa: 11.427137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4815133
• LogD (pH = 7.4): 1.481475
• Log P: 1.4815137
• Molar Refractivity: 64.2259 cm^3
• Polarizability: 23.696108 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true