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

• ChemBase ID: 62738
• Molecular Formular: C11H17IN4O2S
• Molecular Mass: 396.24775
• Monoisotopic Mass: 396.0116948
• SMILES: S(=O)(=O)(N1C(c2nc(ncc2I)N(C)C)CCC1)C
• Canonical SMILES: Ic1cnc(nc1C1CCCN1S(=O)(=O)C)N(C)C
• InChI: InChI=1S/C11H17IN4O2S/c1-15(2)11-13-7-8(12)10(14-11)9-5-4-6-16(9)19(3,17)18/h7,9H,4-6H2,1-3H3
• InChIKey: LGGZTFXOLAQMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621982
• PubChem SID: 162028477
• PubChem CID: 66509628

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1279513
• LogD (pH = 7.4): 1.1280639
• Log P: 1.1280653
• Molar Refractivity: 83.6384 cm^3
• Polarizability: 32.492817 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