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

C22H20BrN5O — CID 53319420

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide
SMILESCC(C)CN(NC(=O)c1cccc(-c2ccccc2)c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C22H20BrN5O/c1-15(2)14-28(21-19(23)13-25-20(12-24)26-21)27-22(29)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,13,15H,14H2,1-2H3,(H,27,29)
InChIKeyLETHPVQXBRUHOE-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.59
Rot. Bonds6

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide (PubChem CID 53319420) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide
PubChem CID53319420
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide
SMILESCC(C)CN(NC(=O)c1cccc(-c2ccccc2)c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C22H20BrN5O/c1-15(2)14-28(21-19(23)13-25-20(12-24)26-21)27-22(29)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,13,15H,14H2,1-2H3,(H,27,29)
InChIKeyLETHPVQXBRUHOE-UHFFFAOYSA-N
XLogP4.59
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenylbenzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide (CID 53319420) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide is CC(C)CN(NC(=O)c1cccc(-c2ccccc2)c1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide?
The InChIKey is LETHPVQXBRUHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-15(2)14-28(21-19(23)13-25-20(12-24)26-21)27-22(29)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,13,15H,14H2,1-2H3,(H,27,29).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide has a molecular weight of 450.34 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenylbenzohydrazide is sourced from PubChem (CID 53319420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).