2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide

C23H26BrN7O3 — CID 121051139

About 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide (PubChem CID 121051139) has the molecular formula C23H26BrN7O3 and a molecular weight of 528.41 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide
• PubChem CID: 121051139
• Molecular Formula: C23H26BrN7O3
• Molecular Weight: 528.41 g/mol
• Exact Mass: 527.13
• IUPAC Name: 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide
• SMILES: CN1CCN(c2cc(OCCNC(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)ncn2)CC1
• InChI: InChI=1S/C23H26BrN7O3/c1-29-9-11-30(12-10-29)20-14-22(27-16-26-20)34-13-8-25-21(32)15-31-23(33)7-6-19(28-31)17-2-4-18(24)5-3-17/h2-7,14,16H,8-13,15H2,1H3,(H,25,32)
• InChIKey: AGWZGOLEUBAECM-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide (CID 121051139) is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide is CN1CCN(c2cc(OCCNC(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)ncn2)CC1.

What is the InChIKey of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide?

The InChIKey is AGWZGOLEUBAECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7O3/c1-29-9-11-30(12-10-29)20-14-22(27-16-26-20)34-13-8-25-21(32)15-31-23(33)7-6-19(28-31)17-2-4-18(24)5-3-17/h2-7,14,16H,8-13,15H2,1H3,(H,25,32).

What are the key properties of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide?

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide has a molecular weight of 528.41 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]acetamide is sourced from PubChem (CID 121051139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).