5-iodo-4-(1-methanesulfonylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 62740
• Molecular Formular: C12H19IN4O2S
• Molecular Mass: 410.27433
• Monoisotopic Mass: 410.02734487
• SMILES: S(=O)(=O)(N1CC(c2nc(ncc2I)N(C)C)CCC1)C
• Canonical SMILES: Ic1cnc(nc1C1CCCN(C1)S(=O)(=O)C)N(C)C
• InChI: InChI=1S/C12H19IN4O2S/c1-16(2)12-14-7-10(13)11(15-12)9-5-4-6-17(8-9)20(3,18)19/h7,9H,4-6,8H2,1-3H3
• InChIKey: UYRCMRQEIJSCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-4-(1-methanesulfonylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-iodo-4-(1-methanesulfonylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine
• Synonyms: [5-Iodo-4-(1-methanesulfonyl-piperidin-3-yl)-pyrimidin-2-yl]-dimethyl-amine

Database IDs

• MDL Number: MFCD16621984
• PubChem SID: 162028479
• PubChem CID: 66509630

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2612039
• LogD (pH = 7.4): 1.2613447
• Log P: 1.2613465
• Molar Refractivity: 88.4954 cm^3
• Polarizability: 34.29978 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