ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 79813
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: N1(C(=S)NC(=C(C1c1ccccc1)C(=O)OCC)C)C=O
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)N(C1c1ccccc1)C=O
• InChI: InChI=1S/C15H16N2O3S/c1-3-20-14(19)12-10(2)16-15(21)17(9-18)13(12)11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,16,21)
• InChIKey: XVXOSLFEAXZVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 1-formyl-4-methyl-6-phenyl-2-sulfanylidene-3,6-dihydropyrimidine-5-carboxylate
• Synonyms: ethyl 3-formyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD00205606
• PubChem SID: 162044576
• PubChem CID: 2775490

CALCULATED PROPERTIES

• Acid pKa: 14.156938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0700815
• LogD (pH = 7.4): 2.0700815
• Log P: 2.0700815
• Molar Refractivity: 84.5002 cm^3
• Polarizability: 32.479847 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true