N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H32IN7O — CID 111206615

About N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206615) has the molecular formula C22H32IN7O and a molecular weight of 537.45 g/mol. Its IUPAC name is N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111206615
• Molecular Formula: C22H32IN7O
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.17
• IUPAC Name: N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1CN1CCOCC1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H31N7O.HI/c1-23-21(28-9-11-29(12-10-28)22-24-7-4-8-25-22)26-17-19-5-2-3-6-20(19)18-27-13-15-30-16-14-27;/h2-8H,9-18H2,1H3,(H,23,26);1H
• InChIKey: SNZKZBWBGKZOGK-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	1.82
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'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206615) is N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1CN1CCOCC1)N1CCN(c2ncccn2)CC1.I.

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

The InChIKey is SNZKZBWBGKZOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O.HI/c1-23-21(28-9-11-29(12-10-28)22-24-7-4-8-25-22)26-17-19-5-2-3-6-20(19)18-27-13-15-30-16-14-27;/h2-8H,9-18H2,1H3,(H,23,26);1H.

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

N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).