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

C21H27IN8 — CID 119148427

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

N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119148427) has the molecular formula C21H27IN8 and a molecular weight of 518.41 g/mol. Its IUPAC name is N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 119148427
• Molecular Formula: C21H27IN8
• Molecular Weight: 518.41 g/mol
• Exact Mass: 518.14
• IUPAC Name: N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CN(C)c1cc(C/N=C(\N)N2CCN(c3ncccn3)CC2)c2ccccc2n1.I
• InChI: InChI=1S/C21H26N8.HI/c1-27(2)19-14-16(17-6-3-4-7-18(17)26-19)15-25-20(22)28-10-12-29(13-11-28)21-23-8-5-9-24-21;/h3-9,14H,10-13,15H2,1-2H3,(H2,22,25);1H
• InChIKey: DHAQRGAZQPIXKU-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 86.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	2.35
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-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119148427) is N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CN(C)c1cc(C/N=C(\N)N2CCN(c3ncccn3)CC2)c2ccccc2n1.I.

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

The InChIKey is DHAQRGAZQPIXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8.HI/c1-27(2)19-14-16(17-6-3-4-7-18(17)26-19)15-25-20(22)28-10-12-29(13-11-28)21-23-8-5-9-24-21;/h3-9,14H,10-13,15H2,1-2H3,(H2,22,25);1H.

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

N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119148427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).