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

• ChemBase ID: 62636
• Molecular Formular: C13H19IN4O
• Molecular Mass: 374.22063
• Monoisotopic Mass: 374.06035925
• SMILES: n1c(ncc(c1C1CCN(C(=O)C)CC1)I)N(C)C
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(ncc1I)N(C)C
• InChI: InChI=1S/C13H19IN4O/c1-9(19)18-6-4-10(5-7-18)12-11(14)8-15-13(16-12)17(2)3/h8,10H,4-7H2,1-3H3
• InChIKey: WFPATXIZYBWZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621978
• PubChem SID: 162028375
• PubChem CID: 66509624

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6102538
• LogD (pH = 7.4): 1.6103983
• Log P: 1.6104002
• Molar Refractivity: 85.0484 cm^3
• Polarizability: 31.93693 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