3-methyl-1-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H-imidazol-3-ium iodide

• ChemBase ID: 281000
• Molecular Formular: C13H17IN6O
• Molecular Mass: 400.21815
• Monoisotopic Mass: 400.05085719
• SMILES: n1(C(=O)N2CCN(c3ncccn3)CC2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCN(CC1)c1ncccn1.[I-]
• InChI: InChI=1S/C13H17N6O.HI/c1-16-5-6-19(11-16)13(20)18-9-7-17(8-10-18)12-14-3-2-4-15-12;/h2-6,11H,7-10H2,1H3;1H/q+1;/p-1
• InChIKey: QUSHNNSKYPSRQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]imidazol-1-ium iodide
• Synonyms: 3-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099742
• PubChem SID: 180666531
• PubChem CID: 43327967

CALCULATED PROPERTIES

• Acid pKa: 17.914082
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7685409
• LogD (pH = 7.4): -3.766448
• Log P: -3.7664213
• Molar Refractivity: 74.8553 cm^3
• Polarizability: 27.801529 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.053

Product Information

• Purity: 95%