N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide

C21H19BrN6O — CID 46915382

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide
SMILESCC(C)CN(NC(=O)c1cccc(-c2ccncc2)c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C21H19BrN6O/c1-14(2)13-28(20-18(22)12-25-19(11-23)26-20)27-21(29)17-5-3-4-16(10-17)15-6-8-24-9-7-15/h3-10,12,14H,13H2,1-2H3,(H,27,29)
InChIKeyJGPIHIGBRPSKCB-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.98
Rot. Bonds6

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide (PubChem CID 46915382) has the molecular formula C21H19BrN6O and a molecular weight of 451.33 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide
PubChem CID46915382
Molecular FormulaC21H19BrN6O
Molecular Weight451.33 g/mol
Exact Mass450.08
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide
SMILESCC(C)CN(NC(=O)c1cccc(-c2ccncc2)c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C21H19BrN6O/c1-14(2)13-28(20-18(22)12-25-19(11-23)26-20)27-21(29)17-5-3-4-16(10-17)15-6-8-24-9-7-15/h3-10,12,14H,13H2,1-2H3,(H,27,29)
InChIKeyJGPIHIGBRPSKCB-UHFFFAOYSA-N
XLogP3.98
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylpropyl)-3-pyridin-4-ylbenzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide (CID 46915382) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide is CC(C)CN(NC(=O)c1cccc(-c2ccncc2)c1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide?
The InChIKey is JGPIHIGBRPSKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O/c1-14(2)13-28(20-18(22)12-25-19(11-23)26-20)27-21(29)17-5-3-4-16(10-17)15-6-8-24-9-7-15/h3-10,12,14H,13H2,1-2H3,(H,27,29).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide has a molecular weight of 451.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide is sourced from PubChem (CID 46915382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).