5-iodo-4-(1-methanesulfonylpiperidin-2-yl)-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 62739
• Molecular Formular: C12H19IN4O2S
• Molecular Mass: 410.27433
• Monoisotopic Mass: 410.02734487
• SMILES: S(=O)(=O)(N1C(c2nc(ncc2I)N(C)C)CCCC1)C
• Canonical SMILES: Ic1cnc(nc1C1CCCCN1S(=O)(=O)C)N(C)C
• InChI: InChI=1S/C12H19IN4O2S/c1-16(2)12-14-8-9(13)11(15-12)10-6-4-5-7-17(10)20(3,18)19/h8,10H,4-7H2,1-3H3
• InChIKey: HRBXQKWEEXKJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-4-(1-methanesulfonylpiperidin-2-yl)-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-iodo-4-(1-methanesulfonylpiperidin-2-yl)-N,N-dimethylpyrimidin-2-amine
• Synonyms: [5-Iodo-4-(1-methanesulfonyl-piperidin-2-yl)-pyrimidin-2-yl]-dimethyl-amine

Database IDs

• MDL Number: MFCD16621983
• PubChem SID: 162028478
• PubChem CID: 66509629

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.57252
• LogD (pH = 7.4): 1.5726326
• Log P: 1.5726341
• Molar Refractivity: 88.2394 cm^3
• Polarizability: 34.298515 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false