1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C20H28Cl2IN7 — CID 111043445

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111043445) has the molecular formula C20H28Cl2IN7 and a molecular weight of 564.30 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111043445
• Molecular Formula: C20H28Cl2IN7
• Molecular Weight: 564.30 g/mol
• Exact Mass: 563.08
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CC(N/C(N)=N/CCCN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl.I
• InChI: InChI=1S/C20H27Cl2N7.HI/c1-15(17-5-4-16(21)14-18(17)22)27-19(23)24-8-3-9-28-10-12-29(13-11-28)20-25-6-2-7-26-20;/h2,4-7,14-15H,3,8-13H2,1H3,(H3,23,24,27);1H
• InChIKey: OHHHDQOOVWZSEW-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 82.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.30
LogP ≤ 5	3.58
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 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111043445) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CC(N/C(N)=N/CCCN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl.I.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is OHHHDQOOVWZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N7.HI/c1-15(17-5-4-16(21)14-18(17)22)27-19(23)24-8-3-9-28-10-12-29(13-11-28)20-25-6-2-7-26-20;/h2,4-7,14-15H,3,8-13H2,1H3,(H3,23,24,27);1H.

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 564.30 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111043445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).