4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C26H26N8O2 — CID 73348812

About 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 73348812) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 73348812
• Molecular Formula: C26H26N8O2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.22
• IUPAC Name: 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: COCCN(C)/N=N/c1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
• InChI: InChI=1S/C26H26N8O2/c1-34(15-16-36-2)33-32-21-10-8-19(9-11-21)25(35)29-22-6-3-7-23(17-22)30-26-28-14-12-24(31-26)20-5-4-13-27-18-20/h3-14,17-18H,15-16H2,1-2H3,(H,29,35)(H,28,30,31)/b33-32+
• InChIKey: BBDHTQFYMLKRHJ-ULIFNZDWSA-N
• XLogP: 5.11
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 73348812) is 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is COCCN(C)/N=N/c1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1.

What is the InChIKey of 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is BBDHTQFYMLKRHJ-ULIFNZDWSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-34(15-16-36-2)33-32-21-10-8-19(9-11-21)25(35)29-22-6-3-7-23(17-22)30-26-28-14-12-24(31-26)20-5-4-13-27-18-20/h3-14,17-18H,15-16H2,1-2H3,(H,29,35)(H,28,30,31)/b33-32+.

What are the key properties of 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 482.55 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 73348812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).