N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H29IN8 — CID 111205333

About N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205333) has the molecular formula C22H29IN8 and a molecular weight of 532.43 g/mol. Its IUPAC name is N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111205333
• Molecular Formula: C22H29IN8
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H28N8.HI/c1-2-23-21(28-13-15-29(16-14-28)22-24-10-6-11-25-22)26-12-9-19-17-27-30(18-19)20-7-4-3-5-8-20;/h3-8,10-11,17-18H,2,9,12-16H2,1H3,(H,23,26);1H
• InChIKey: PZGJLXLARZOSET-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 74.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	2.61
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'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205333) is N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is PZGJLXLARZOSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8.HI/c1-2-23-21(28-13-15-29(16-14-28)22-24-10-6-11-25-22)26-12-9-19-17-27-30(18-19)20-7-4-3-5-8-20;/h3-8,10-11,17-18H,2,9,12-16H2,1H3,(H,23,26);1H.

What are the key properties of N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).