3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide

C19H24Cl2IN7O — CID 111207859

About 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide

3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111207859) has the molecular formula C19H24Cl2IN7O and a molecular weight of 564.26 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111207859
• Molecular Formula: C19H24Cl2IN7O
• Molecular Weight: 564.26 g/mol
• Exact Mass: 563.05
• IUPAC Name: 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1ccc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C19H23Cl2N7O.HI/c1-22-18(27-9-11-28(12-10-27)19-24-5-2-6-25-19)26-8-7-23-17(29)14-3-4-15(20)16(21)13-14;/h2-6,13H,7-12H2,1H3,(H,22,26)(H,23,29);1H
• InChIKey: LHXAFQWAXISSCJ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.26
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111207859) is 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is LHXAFQWAXISSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N7O.HI/c1-22-18(27-9-11-28(12-10-27)19-24-5-2-6-25-19)26-8-7-23-17(29)14-3-4-15(20)16(21)13-14;/h2-6,13H,7-12H2,1H3,(H,22,26)(H,23,29);1H.

What are the key properties of 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide?

3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 564.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111207859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).