2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C20H36IN7O2 — CID 111408458

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111408458) has the molecular formula C20H36IN7O2 and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111408458
• Molecular Formula: C20H36IN7O2
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C20H35N7O2.HI/c1-21-19(22-8-4-15-28-17-18-5-2-16-29-18)23-9-10-26-11-13-27(14-12-26)20-24-6-3-7-25-20;/h3,6-7,18H,2,4-5,8-17H2,1H3,(H2,21,22,23);1H
• InChIKey: HWZLFHDJCZYJBE-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 87.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111408458) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCCN1CCN(c2ncccn2)CC1.I.

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

The InChIKey is HWZLFHDJCZYJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O2.HI/c1-21-19(22-8-4-15-28-17-18-5-2-16-29-18)23-9-10-26-11-13-27(14-12-26)20-24-6-3-7-25-20;/h3,6-7,18H,2,4-5,8-17H2,1H3,(H2,21,22,23);1H.

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

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 0.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111408458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).