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

• ChemBase ID: 62624
• Molecular Formular: C13H19IN4O
• Molecular Mass: 374.22063
• Monoisotopic Mass: 374.06035925
• SMILES: n1c(C2N(C(=O)C)CCCC2)c(cnc1N(C)C)I
• Canonical SMILES: CC(=O)N1CCCCC1c1nc(ncc1I)N(C)C
• InChI: InChI=1S/C13H19IN4O/c1-9(19)18-7-5-4-6-11(18)12-10(14)8-15-13(16-12)17(2)3/h8,11H,4-7H2,1-3H3
• InChIKey: HTUFDDVNHKMNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621976
• PubChem SID: 162028363
• PubChem CID: 66509621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0774796
• LogD (pH = 7.4): 2.0775938
• Log P: 2.0775952
• Molar Refractivity: 84.6384 cm^3
• Polarizability: 31.93562 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