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

C24H34IN7O — CID 111856825

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

1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111856825) has the molecular formula C24H34IN7O and a molecular weight of 563.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
• PubChem CID: 111856825
• Molecular Formula: C24H34IN7O
• Molecular Weight: 563.49 g/mol
• Exact Mass: 563.19
• IUPAC Name: 1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccccc2)CC1)NCCC(=O)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C24H33N7O.HI/c1-2-25-22(29-19-24(10-11-24)20-7-4-3-5-8-20)26-14-9-21(32)30-15-17-31(18-16-30)23-27-12-6-13-28-23;/h3-8,12-13H,2,9-11,14-19H2,1H3,(H2,25,26,29);1H
• InChIKey: MAJSYESTGNQTSV-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	2.42
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-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111856825) is 1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CC1)NCCC(=O)N1CCN(c2ncccn2)CC1.I.

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

The InChIKey is MAJSYESTGNQTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O.HI/c1-2-25-22(29-19-24(10-11-24)20-7-4-3-5-8-20)26-14-9-21(32)30-15-17-31(18-16-30)23-27-12-6-13-28-23;/h3-8,12-13H,2,9-11,14-19H2,1H3,(H2,25,26,29);1H.

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

1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 563.49 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).