ethyl 4-(4-ethoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 39812
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: C1(=C(NC(=S)NC1c1ccc(cc1)OCC)C)C(=O)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1NC(=S)NC(=C1C(=O)OCC)C
• InChI: InChI=1S/C16H20N2O3S/c1-4-20-12-8-6-11(7-9-12)14-13(15(19)21-5-2)10(3)17-16(22)18-14/h6-9,14H,4-5H2,1-3H3,(H2,17,18,22)
• InChIKey: MUUBJYCTQKCRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-ethoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(4-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-(4-ethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD00409203
• PubChem SID: 161003119
• PubChem CID: 2763321

CALCULATED PROPERTIES

• Acid pKa: 10.881453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3293066
• LogD (pH = 7.4): 2.3291812
• Log P: 2.3293085
• Molar Refractivity: 90.6366 cm^3
• Polarizability: 34.918648 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%