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

C18H31IN10 — CID 111701108

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111701108) has the molecular formula C18H31IN10 and a molecular weight of 514.42 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111701108
• Molecular Formula: C18H31IN10
• Molecular Weight: 514.42 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C18H30N10.HI/c1-3-16-25-24-15-28(16)10-8-21-17(19-2)20-7-9-26-11-13-27(14-12-26)18-22-5-4-6-23-18;/h4-6,15H,3,7-14H2,1-2H3,(H2,19,20,21);1H
• InChIKey: AABTXCPRTOKELE-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111701108) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCCN1CCN(c2ncccn2)CC1.I.

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

The InChIKey is AABTXCPRTOKELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N10.HI/c1-3-16-25-24-15-28(16)10-8-21-17(19-2)20-7-9-26-11-13-27(14-12-26)18-22-5-4-6-23-18;/h4-6,15H,3,7-14H2,1-2H3,(H2,19,20,21);1H.

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 514.42 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111701108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).