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

C19H26Cl2IN7 — CID 111062162

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111062162) has the molecular formula C19H26Cl2IN7 and a molecular weight of 550.28 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111062162
• Molecular Formula: C19H26Cl2IN7
• Molecular Weight: 550.28 g/mol
• Exact Mass: 549.07
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CC(N/C(N)=N/CCN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl.I
• InChI: InChI=1S/C19H25Cl2N7.HI/c1-14(16-4-3-15(20)13-17(16)21)26-18(22)23-7-8-27-9-11-28(12-10-27)19-24-5-2-6-25-19;/h2-6,13-14H,7-12H2,1H3,(H3,22,23,26);1H
• InChIKey: MLCTWVVVIQXLND-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 82.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.28
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111062162) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CC(N/C(N)=N/CCN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl.I.

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

The InChIKey is MLCTWVVVIQXLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N7.HI/c1-14(16-4-3-15(20)13-17(16)21)26-18(22)23-7-8-27-9-11-28(12-10-27)19-24-5-2-6-25-19;/h2-6,13-14H,7-12H2,1H3,(H3,22,23,26);1H.

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 550.28 g/mol, XLogP of 3.19, 6 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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111062162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).