N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

C24H30F3N7O — CID 11705833

About N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 11705833) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
• PubChem CID: 11705833
• Molecular Formula: C24H30F3N7O
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.25
• IUPAC Name: N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
• SMILES: CN1CCN(Cc2ccc(C(=O)NN(CC(C)(C)C)c3cc(C(F)(F)F)nc(C#N)n3)cc2)CC1
• InChI: InChI=1S/C24H30F3N7O/c1-23(2,3)16-34(21-13-19(24(25,26)27)29-20(14-28)30-21)31-22(35)18-7-5-17(6-8-18)15-33-11-9-32(4)10-12-33/h5-8,13H,9-12,15-16H2,1-4H3,(H,31,35)
• InChIKey: BVXHFFXCHZOPCE-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 88.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The IUPAC name of N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 11705833) is N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

What is the SMILES notation for N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The canonical SMILES for N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(CC(C)(C)C)c3cc(C(F)(F)F)nc(C#N)n3)cc2)CC1.

What is the InChIKey of N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The InChIKey is BVXHFFXCHZOPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-23(2,3)16-34(21-13-19(24(25,26)27)29-20(14-28)30-21)31-22(35)18-7-5-17(6-8-18)15-33-11-9-32(4)10-12-33/h5-8,13H,9-12,15-16H2,1-4H3,(H,31,35).

What are the key properties of N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 489.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 11705833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).