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

• ChemBase ID: 62727
• Molecular Formular: C11H16ClN3O2S
• Molecular Mass: 289.78164
• Monoisotopic Mass: 289.06517545
• SMILES: S(=O)(=O)(N1CC(c2nc(nc(c2)Cl)C)CCC1)C
• Canonical SMILES: Clc1cc(nc(n1)C)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C11H16ClN3O2S/c1-8-13-10(6-11(12)14-8)9-4-3-5-15(7-9)18(2,16)17/h6,9H,3-5,7H2,1-2H3
• InChIKey: UBENCTHKBNUYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691563
• PubChem SID: 162028466
• PubChem CID: 66509951

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1249022
• LogD (pH = 7.4): 1.1249944
• Log P: 1.1249956
• Molar Refractivity: 71.2488 cm^3
• Polarizability: 27.962185 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false