ethyl 1-ethyl-6-methyl-2-sulfanyl-4-(thiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate

• ChemBase ID: 232898
• Molecular Formular: C14H18N2O2S2
• Molecular Mass: 310.43492
• Monoisotopic Mass: 310.08096983
• SMILES: C1(=C(N(C(=NC1c1sccc1)S)CC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(CC)C(=NC1c1cccs1)S
• InChI: InChI=1S/C14H18N2O2S2/c1-4-16-9(3)11(13(17)18-5-2)12(15-14(16)19)10-7-6-8-20-10/h6-8,12H,4-5H2,1-3H3,(H,15,19)
• InChIKey: LWSFDJQISKYYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-6-methyl-2-sulfanyl-4-(thiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 1-ethyl-6-methyl-2-sulfanyl-4-(thiophen-2-yl)-4H-pyrimidine-5-carboxylate
• Synonyms: ethyl 1-ethyl-2-mercapto-6-methyl-4-thien-2-yl-1,4-dihydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD06654951
• PubChem SID: 164288808
• PubChem CID: 3815431

CALCULATED PROPERTIES

• Acid pKa: 6.881872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.15795
• LogD (pH = 7.4): 2.695459
• Log P: 3.2161863
• Molar Refractivity: 85.0158 cm^3
• Polarizability: 32.155506 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.159

Product Information

• Purity: 95%