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

C21H26BrN7O — CID 46913913

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide
SMILESCC(C)N(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C21H26BrN7O/c1-15(2)29(20-18(22)13-24-19(12-23)25-20)26-21(30)17-6-4-16(5-7-17)14-28-10-8-27(3)9-11-28/h4-7,13,15H,8-11,14H2,1-3H3,(H,26,30)
InChIKeyTXWGPTDIVYZKQL-UHFFFAOYSA-N
MW472.39 g/mol
LogP2.42
Rot. Bonds6

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide (PubChem CID 46913913) has the molecular formula C21H26BrN7O and a molecular weight of 472.39 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide
PubChem CID46913913
Molecular FormulaC21H26BrN7O
Molecular Weight472.39 g/mol
Exact Mass471.14
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide
SMILESCC(C)N(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C21H26BrN7O/c1-15(2)29(20-18(22)13-24-19(12-23)25-20)26-21(30)17-6-4-16(5-7-17)14-28-10-8-27(3)9-11-28/h4-7,13,15H,8-11,14H2,1-3H3,(H,26,30)
InChIKeyTXWGPTDIVYZKQL-UHFFFAOYSA-N
XLogP2.42
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 52.42
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)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide (CID 46913913) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide is CC(C)N(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide?
The InChIKey is TXWGPTDIVYZKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN7O/c1-15(2)29(20-18(22)13-24-19(12-23)25-20)26-21(30)17-6-4-16(5-7-17)14-28-10-8-27(3)9-11-28/h4-7,13,15H,8-11,14H2,1-3H3,(H,26,30).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide has a molecular weight of 472.39 g/mol, XLogP of 2.42, 6 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)-4-[(4-methylpiperazin-1-yl)methyl]-N'-propan-2-ylbenzohydrazide is sourced from PubChem (CID 46913913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).