4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 169189
• Molecular Formular: C15H15FN2O3S
• Molecular Mass: 322.3546032
• Monoisotopic Mass: 322.07874157
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)C=O)C(C)C)S(=O)(=O)C
• Canonical SMILES: O=Cc1c(nc(nc1C(C)C)S(=O)(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O3S/c1-9(2)13-12(8-19)14(10-4-6-11(16)7-5-10)18-15(17-13)22(3,20)21/h4-9H,1-3H3
• InChIKey: GVZFJSDYLVRTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonylpyrimidine-5-carbaldehyde
• Synonyms: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylsulfonyl)-5-pyrimidinecarboxaldehyde; 4-(4-Fluorophenyl)-5-formyl-6-isopropyl-2-methylsulfonylpyrimidine

Database IDs

• CAS Number: 849470-61-7
• PubChem SID: 162263321
• PubChem CID: 29980392

CALCULATED PROPERTIES

• Acid pKa: 19.04846
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8320024
• LogD (pH = 7.4): 2.8320024
• Log P: 2.8320024
• Molar Refractivity: 82.0294 cm^3
• Polarizability: 32.51842 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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