N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H31IN8O — CID 111204927

About N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111204927) has the molecular formula C21H31IN8O and a molecular weight of 538.44 g/mol. Its IUPAC name is N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111204927
• Molecular Formula: C21H31IN8O
• Molecular Weight: 538.44 g/mol
• Exact Mass: 538.17
• IUPAC Name: N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C21H30N8O.HI/c1-17-16-29(12-13-30-17)19-5-4-18(14-25-19)15-26-20(22-2)27-8-10-28(11-9-27)21-23-6-3-7-24-21;/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,22,26);1H
• InChIKey: JCXNSYGRUZFGSF-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 82.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	1.61
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-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111204927) is N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is JCXNSYGRUZFGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O.HI/c1-17-16-29(12-13-30-17)19-5-4-18(14-25-19)15-26-20(22-2)27-8-10-28(11-9-27)21-23-6-3-7-24-21;/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,22,26);1H.

What are the key properties of N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 538.44 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111204927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).