ethyl 3-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoate

• ChemBase ID: 38058
• Molecular Formular: C16H15F3N2O2S
• Molecular Mass: 356.3627096
• Monoisotopic Mass: 356.08063339
• SMILES: C(c1nc(nc(c1)c1ccccc1)SCCC(=O)OCC)(F)(F)F
• Canonical SMILES: CCOC(=O)CCSc1nc(cc(n1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H15F3N2O2S/c1-2-23-14(22)8-9-24-15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
• InChIKey: XNWBBKAETVDHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoate
• IUPAC Traditional name: ethyl 3-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoate
• Synonyms: Ethyl 3-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]thio}propanoate

Database IDs

• MDL Number: MFCD02737443
• PubChem SID: 161001365
• PubChem CID: 1152744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7674265
• LogD (pH = 7.4): 4.767433
• Log P: 4.767433
• Molar Refractivity: 86.144 cm^3
• Polarizability: 33.562576 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false