N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C24H36IN7O — CID 111207185

About N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207185) has the molecular formula C24H36IN7O and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111207185
• Molecular Formula: C24H36IN7O
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.20
• IUPAC Name: N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCN(Cc2ccc(OC)cc2)CC1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C24H35N7O.HI/c1-25-23(30-14-16-31(17-15-30)24-26-10-3-11-27-24)28-18-20-8-12-29(13-9-20)19-21-4-6-22(32-2)7-5-21;/h3-7,10-11,20H,8-9,12-19H2,1-2H3,(H,25,28);1H
• InChIKey: KPCRBJRBGNPRKK-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	2.71
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-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207185) is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(Cc2ccc(OC)cc2)CC1)N1CCN(c2ncccn2)CC1.I.

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

The InChIKey is KPCRBJRBGNPRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O.HI/c1-25-23(30-14-16-31(17-15-30)24-26-10-3-11-27-24)28-18-20-8-12-29(13-9-20)19-21-4-6-22(32-2)7-5-21;/h3-7,10-11,20H,8-9,12-19H2,1-2H3,(H,25,28);1H.

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

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).