[4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidin-5-yl]methanol

• ChemBase ID: 169226
• Molecular Formular: C15H17FN2O3S
• Molecular Mass: 324.3704832
• Monoisotopic Mass: 324.09439163
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)CO)C(C)C)S(=O)(=O)C
• Canonical SMILES: OCc1c(nc(nc1C(C)C)S(=O)(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN2O3S/c1-9(2)13-12(8-19)14(10-4-6-11(16)7-5-10)18-15(17-13)22(3,20)21/h4-7,9,19H,8H2,1-3H3
• InChIKey: IXKRYFDCDOFCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidin-5-yl]methanol
• IUPAC Traditional name: [4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonylpyrimidin-5-yl]methanol
• Synonyms: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylsulfonyl)-5-pyrimidinemethanol; 4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropyl-2-methylsulfonylpyrimidine

Database IDs

• CAS Number: 849470-59-3
• PubChem SID: 162263358
• PubChem CID: 29980414

CALCULATED PROPERTIES

• Acid pKa: 14.604492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3521502
• LogD (pH = 7.4): 2.3521502
• Log P: 2.3521502
• Molar Refractivity: 82.2613 cm^3
• Polarizability: 33.067448 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 138-142°C

Safety Information

• Storage Condition: Refrigerator