methyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate

• ChemBase ID: 173624
• Molecular Formular: C16H17FN2O2S
• Molecular Mass: 320.3817832
• Monoisotopic Mass: 320.09947701
• SMILES: c1(ccc(cc1)c1nc(nc(c1C(=O)OC)C(C)C)SC)F
• Canonical SMILES: COC(=O)c1c(nc(nc1C(C)C)SC)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2O2S/c1-9(2)13-12(15(20)21-3)14(19-16(18-13)22-4)10-5-7-11(17)8-6-10/h5-9H,1-4H3
• InChIKey: ZOHVECQKEABYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylthio)-5-pyrimidinecarboxylic Acid Methyl Ester; Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylthio)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 160009-35-8
• PubChem SID: 164229534
• PubChem CID: 11652673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.910792
• LogD (pH = 7.4): 4.9108844
• Log P: 4.9108853
• Molar Refractivity: 86.226 cm^3
• Polarizability: 33.933434 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M303925

An intermediate of Rosuvastatin (R700500).

REFERENCES

• Laufer, S., et al.: J. Med. Chem., 45, 2733 (2002)
• Palani, A., et al.: Bioorg. Med. Chem. Lett., 13, 709 (2002)