N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide

C19H17BrN6O2 — CID 46916101

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide
SMILESCC(C)CN(NC(=O)c1cnoc1-c1ccccc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C19H17BrN6O2/c1-12(2)11-26(18-15(20)10-22-16(8-21)24-18)25-19(27)14-9-23-28-17(14)13-6-4-3-5-7-13/h3-7,9-10,12H,11H2,1-2H3,(H,25,27)
InChIKeyJKDFMHIBORMEOT-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.57
Rot. Bonds6

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide (PubChem CID 46916101) has the molecular formula C19H17BrN6O2 and a molecular weight of 441.29 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide
PubChem CID46916101
Molecular FormulaC19H17BrN6O2
Molecular Weight441.29 g/mol
Exact Mass440.06
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide
SMILESCC(C)CN(NC(=O)c1cnoc1-c1ccccc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C19H17BrN6O2/c1-12(2)11-26(18-15(20)10-22-16(8-21)24-18)25-19(27)14-9-23-28-17(14)13-6-4-3-5-7-13/h3-7,9-10,12H,11H2,1-2H3,(H,25,27)
InChIKeyJKDFMHIBORMEOT-UHFFFAOYSA-N
XLogP3.57
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.57
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-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide (CID 46916101) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide is CC(C)CN(NC(=O)c1cnoc1-c1ccccc1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is JKDFMHIBORMEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O2/c1-12(2)11-26(18-15(20)10-22-16(8-21)24-18)25-19(27)14-9-23-28-17(14)13-6-4-3-5-7-13/h3-7,9-10,12H,11H2,1-2H3,(H,25,27).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 441.29 g/mol, XLogP of 3.57, 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)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 46916101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).