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

C23H30BrN7O — CID 46913911

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCCC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=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)
InChIKeyQFXFMNBUCFTQJR-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.06
Rot. Bonds8

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 NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
PubChem CID46913911
Molecular FormulaC23H30BrN7O
Molecular Weight500.45 g/mol
Exact Mass499.17
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
SMILESCCC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=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)
InChIKeyQFXFMNBUCFTQJR-UHFFFAOYSA-N
XLogP3.06
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).