N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

C23H30BrN7O — CID 46913911

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 46913911) has the molecular formula C23H30BrN7O and a molecular weight of 500.45 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
• PubChem CID: 46913911
• Molecular Formula: C23H30BrN7O
• Molecular Weight: 500.45 g/mol
• Exact Mass: 499.17
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
• SMILES: CCC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
• InChI: InChI=1S/C23H30BrN7O/c1-4-17(2)15-31(22-20(24)14-26-21(13-25)27-22)28-23(32)19-7-5-18(6-8-19)16-30-11-9-29(3)10-12-30/h5-8,14,17H,4,9-12,15-16H2,1-3H3,(H,28,32)
• InChIKey: QFXFMNBUCFTQJR-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 88.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	3.06
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'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 46913911) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CCC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The InChIKey is QFXFMNBUCFTQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN7O/c1-4-17(2)15-31(22-20(24)14-26-21(13-25)27-22)28-23(32)19-7-5-18(6-8-19)16-30-11-9-29(3)10-12-30/h5-8,14,17H,4,9-12,15-16H2,1-3H3,(H,28,32).

What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 500.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 46913911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).