ethyl 4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidine-5-carboxylate

• ChemBase ID: 168573
• Molecular Formular: C17H20FN3O4S
• Molecular Mass: 381.4218032
• Monoisotopic Mass: 381.11585536
• SMILES: c1(ccc(cc1)c1nc(nc(c1C(=O)OCC)C(C)C)NS(=O)(=O)C)F
• Canonical SMILES: CCOC(=O)c1c(nc(nc1C(C)C)NS(=O)(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O4S/c1-5-25-16(22)13-14(10(2)3)19-17(21-26(4,23)24)20-15(13)11-6-8-12(18)9-7-11/h6-10H,5H2,1-4H3,(H,19,20,21)
• InChIKey: JGIQXSKIMRZIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonamidopyrimidine-5-carboxylate
• Synonyms: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[(methylsulfonyl)amino]-5-pyrimidinecarboxylic Acid Ethyl Ester; Ethyl 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylsulfonamido)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 1035595-71-1
• PubChem SID: 162262705
• PubChem CID: 24987634

CALCULATED PROPERTIES

• Acid pKa: 6.0943675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9265795
• LogD (pH = 7.4): 2.2051952
• Log P: 3.0126154
• Molar Refractivity: 94.8989 cm^3
• Polarizability: 38.067364 Å^3
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E917915

An intermediate of Rosuvastatin (R700500).