4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide

C22H22ClN7O4 — CID 23490891

About 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide

4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23490891) has the molecular formula C22H22ClN7O4 and a molecular weight of 483.92 g/mol. Its IUPAC name is 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

• Compound Name: 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
• PubChem CID: 23490891
• Molecular Formula: C22H22ClN7O4
• Molecular Weight: 483.92 g/mol
• Exact Mass: 483.14
• IUPAC Name: 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
• SMILES: COc1ccc(N2CCN(c3ncnc(NNC(=O)c4ccc(Cl)cc4)c3[N+](=O)[O-])CC2)cc1
• InChI: InChI=1S/C22H22ClN7O4/c1-34-18-8-6-17(7-9-18)28-10-12-29(13-11-28)21-19(30(32)33)20(24-14-25-21)26-27-22(31)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3,(H,27,31)(H,24,25,26)
• InChIKey: MGDRESZLTQFING-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 125.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.92
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?

The IUPAC name of 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23490891) is 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide.

What is the SMILES notation for 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?

The canonical SMILES for 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccc(N2CCN(c3ncnc(NNC(=O)c4ccc(Cl)cc4)c3[N+](=O)[O-])CC2)cc1.

What is the InChIKey of 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?

The InChIKey is MGDRESZLTQFING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O4/c1-34-18-8-6-17(7-9-18)28-10-12-29(13-11-28)21-19(30(32)33)20(24-14-25-21)26-27-22(31)15-2-4-16(23)5-3-15/h2-9,14H,10-13H2,1H3,(H,27,31)(H,24,25,26).

What are the key properties of 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?

4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 483.92 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23490891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).