N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C24H30IN7O — CID 111205393

About N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205393) has the molecular formula C24H30IN7O and a molecular weight of 559.46 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111205393
• Molecular Formula: C24H30IN7O
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.16
• IUPAC Name: N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C24H29N7O.HI/c1-2-25-23(30-14-16-31(17-15-30)24-27-12-5-13-28-24)29-18-20-7-9-22(10-8-20)32-19-21-6-3-4-11-26-21;/h3-13H,2,14-19H2,1H3,(H,25,29);1H
• InChIKey: NXPZZWLAYSMLMI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205393) is N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is NXPZZWLAYSMLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O.HI/c1-2-25-23(30-14-16-31(17-15-30)24-27-12-5-13-28-24)29-18-20-7-9-22(10-8-20)32-19-21-6-3-4-11-26-21;/h3-13H,2,14-19H2,1H3,(H,25,29);1H.

What are the key properties of N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 559.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).