N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C24H36IN7O — CID 111206039

About N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206039) has the molecular formula C24H36IN7O and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111206039
• Molecular Formula: C24H36IN7O
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.20
• IUPAC Name: N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1CN1CC(C)OC(C)C1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C24H35N7O.HI/c1-19-16-29(17-20(2)32-19)18-22-8-5-4-7-21(22)15-28-23(25-3)30-11-13-31(14-12-30)24-26-9-6-10-27-24;/h4-10,19-20H,11-18H2,1-3H3,(H,25,28);1H
• InChIKey: CPHHNEOGBAFFCW-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	2.60
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-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206039) is N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1CN1CC(C)OC(C)C1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is CPHHNEOGBAFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O.HI/c1-19-16-29(17-20(2)32-19)18-22-8-5-4-7-21(22)15-28-23(25-3)30-11-13-31(14-12-30)24-26-9-6-10-27-24;/h4-10,19-20H,11-18H2,1-3H3,(H,25,28);1H.

What are the key properties of N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).