N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C21H35IN8O2 — CID 111302462

About N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302462) has the molecular formula C21H35IN8O2 and a molecular weight of 558.47 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111302462
• Molecular Formula: C21H35IN8O2
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.19
• IUPAC Name: N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCN1CCN(c2ncccn2)CC1)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C21H34N8O2.HI/c1-22-20(28-15-13-27(14-16-28)19(30)18-4-2-17-31-18)25-7-8-26-9-11-29(12-10-26)21-23-5-3-6-24-21;/h3,5-6,18H,2,4,7-17H2,1H3,(H,22,25);1H
• InChIKey: QZKZSFKRTKNJII-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 89.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111302462) is N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCN(c2ncccn2)CC1)N1CCN(C(=O)C2CCCO2)CC1.I.

What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is QZKZSFKRTKNJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O2.HI/c1-22-20(28-15-13-27(14-16-28)19(30)18-4-2-17-31-18)25-7-8-26-9-11-29(12-10-26)21-23-5-3-6-24-21;/h3,5-6,18H,2,4,7-17H2,1H3,(H,22,25);1H.

What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.47 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).