1-{2-[2-(dimethylamino)-5-iodopyrimidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 62623
• Molecular Formular: C12H17IN4O
• Molecular Mass: 360.19405
• Monoisotopic Mass: 360.04470918
• SMILES: n1c(C2N(C(=O)C)CCC2)c(cnc1N(C)C)I
• Canonical SMILES: CC(=O)N1CCCC1c1nc(ncc1I)N(C)C
• InChI: InChI=1S/C12H17IN4O/c1-8(18)17-6-4-5-10(17)11-9(13)7-14-12(15-11)16(2)3/h7,10H,4-6H2,1-3H3
• InChIKey: IKHNJKCSCVJLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(dimethylamino)-5-iodopyrimidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(dimethylamino)-5-iodopyrimidin-4-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 1-[2-(2-Dimethylamino-5-iodo-pyrimidin-4-yl)-pyrrolidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD16621975
• PubChem SID: 162028362
• PubChem CID: 66509620

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6329112
• LogD (pH = 7.4): 1.6330252
• Log P: 1.6330266
• Molar Refractivity: 80.0374 cm^3
• Polarizability: 30.125143 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false