2-{[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 120402
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: C1(=C(N=C(NC1c1ccccc1)SCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N=C(NC1c1ccccc1)SCC(=O)O
• InChI: InChI=1S/C16H18N2O4S/c1-3-22-15(21)13-10(2)17-16(23-9-12(19)20)18-14(13)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: PIXSYPRIZYBGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid
• Synonyms: 2-((5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetic acid

Database IDs

• PubChem SID: 162214755
• PubChem CID: 657851

CALCULATED PROPERTIES

• Acid pKa: 3.401434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49944776
• LogD (pH = 7.4): -0.8053052
• Log P: 0.6162327
• Molar Refractivity: 88.9658 cm^3
• Polarizability: 34.03555 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true