N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C23H23Cl2N7O4 — CID 23491273

About N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 23491273) has the molecular formula C23H23Cl2N7O4 and a molecular weight of 532.39 g/mol. Its IUPAC name is N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

• Compound Name: N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
• PubChem CID: 23491273
• Molecular Formula: C23H23Cl2N7O4
• Molecular Weight: 532.39 g/mol
• Exact Mass: 531.12
• IUPAC Name: N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
• SMILES: O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H23Cl2N7O4/c24-17-6-7-19(18(25)12-17)36-14-20(33)28-29-22-21(32(34)35)23(27-15-26-22)31-10-8-30(9-11-31)13-16-4-2-1-3-5-16/h1-7,12,15H,8-11,13-14H2,(H,28,33)(H,26,27,29)
• InChIKey: GKELOOSGYBEBKO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 125.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.39
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The IUPAC name of N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 23491273) is N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

What is the SMILES notation for N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The canonical SMILES for N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].

What is the InChIKey of N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The InChIKey is GKELOOSGYBEBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N7O4/c24-17-6-7-19(18(25)12-17)36-14-20(33)28-29-22-21(32(34)35)23(27-15-26-22)31-10-8-30(9-11-31)13-16-4-2-1-3-5-16/h1-7,12,15H,8-11,13-14H2,(H,28,33)(H,26,27,29).

What are the key properties of N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 532.39 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 23491273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).