benzyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 57368
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: N1C(=O)NC(=C(C1c1cccs1)C(=O)OCc1ccccc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C17H16N2O3S/c1-11-14(16(20)22-10-12-6-3-2-4-7-12)15(19-17(21)18-11)13-8-5-9-23-13/h2-9,15H,10H2,1H3,(H2,18,19,21)
• InChIKey: JISBOJIHFHAQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: benzyl 4-methyl-2-oxo-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Benzyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• CAS Number: 312623-13-5
• MDL Number: MFCD01033918
• PubChem SID: 162062131
• PubChem CID: 3467695

CALCULATED PROPERTIES

• Acid pKa: 12.597972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5208488
• LogD (pH = 7.4): 2.5208464
• Log P: 2.520849
• Molar Refractivity: 88.1878 cm^3
• Polarizability: 33.621952 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false