N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide

C23H24FN7O3 — CID 22535562

About N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide

N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide (PubChem CID 22535562) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide.

Molecular Properties

• Compound Name: N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
• PubChem CID: 22535562
• Molecular Formula: C23H24FN7O3
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.19
• IUPAC Name: N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
• SMILES: Cc1cccc(N2CCN(c3ncnc(NNC(=O)c4ccc(F)cc4)c3[N+](=O)[O-])CC2)c1C
• InChI: InChI=1S/C23H24FN7O3/c1-15-4-3-5-19(16(15)2)29-10-12-30(13-11-29)22-20(31(33)34)21(25-14-26-22)27-28-23(32)17-6-8-18(24)9-7-17/h3-9,14H,10-13H2,1-2H3,(H,28,32)(H,25,26,27)
• InChIKey: FCMKZJAKQHTXES-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 116.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?

The IUPAC name of N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide (CID 22535562) is N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide.

What is the SMILES notation for N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?

The canonical SMILES for N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide is Cc1cccc(N2CCN(c3ncnc(NNC(=O)c4ccc(F)cc4)c3[N+](=O)[O-])CC2)c1C.

What is the InChIKey of N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?

The InChIKey is FCMKZJAKQHTXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3/c1-15-4-3-5-19(16(15)2)29-10-12-30(13-11-29)22-20(31(33)34)21(25-14-26-22)27-28-23(32)17-6-8-18(24)9-7-17/h3-9,14H,10-13H2,1-2H3,(H,28,32)(H,25,26,27).

What are the key properties of N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?

N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide has a molecular weight of 465.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide is sourced from PubChem (CID 22535562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).