4-chloro-2-(1-methanesulfonylpiperidin-3-yl)-6-methylpyrimidine

• ChemBase ID: 62751
• Molecular Formular: C11H16ClN3O2S
• Molecular Mass: 289.78164
• Monoisotopic Mass: 289.06517545
• SMILES: S(=O)(=O)(N1CC(c2nc(cc(n2)C)Cl)CCC1)C
• Canonical SMILES: Cc1cc(Cl)nc(n1)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C11H16ClN3O2S/c1-8-6-10(12)14-11(13-8)9-4-3-5-15(7-9)18(2,16)17/h6,9H,3-5,7H2,1-2H3
• InChIKey: NZFQKZHUEQIIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1-methanesulfonylpiperidin-3-yl)-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-2-(1-methanesulfonylpiperidin-3-yl)-6-methylpyrimidine
• Synonyms: 4-Chloro-2-(1-methanesulfonyl-piperidin-3-yl)-6-methyl-pyrimidine

Database IDs

• MDL Number: MFCD19691561
• PubChem SID: 162028490
• PubChem CID: 66509938

CALCULATED PROPERTIES

• Molar Refractivity: 71.2488 cm^3
• Polarizability: 27.96168 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1249529
• LogD (pH = 7.4): 1.124995
• Log P: 1.1249956

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false