N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide

C17H15BrN6O2 — CID 46914915

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide
SMILESCC(C)CN(NC(=O)c1onc2ccccc12)c1nc(C#N)ncc1Br
InChIInChI=1S/C17H15BrN6O2/c1-10(2)9-24(16-12(18)8-20-14(7-19)21-16)22-17(25)15-11-5-3-4-6-13(11)23-26-15/h3-6,8,10H,9H2,1-2H3,(H,22,25)
InChIKeyVZIXWFKNRFFMNN-UHFFFAOYSA-N
MW415.25 g/mol
LogP3.06
Rot. Bonds5

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide (PubChem CID 46914915) has the molecular formula C17H15BrN6O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide
PubChem CID46914915
Molecular FormulaC17H15BrN6O2
Molecular Weight415.25 g/mol
Exact Mass414.04
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide
SMILESCC(C)CN(NC(=O)c1onc2ccccc12)c1nc(C#N)ncc1Br
InChIInChI=1S/C17H15BrN6O2/c1-10(2)9-24(16-12(18)8-20-14(7-19)21-16)22-17(25)15-11-5-3-4-6-13(11)23-26-15/h3-6,8,10H,9H2,1-2H3,(H,22,25)
InChIKeyVZIXWFKNRFFMNN-UHFFFAOYSA-N
XLogP3.06
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
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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Related Compounds

N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2,1-benzoxazole-3-carboxamide
CID 165415029
5-bromo-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2,1-benzoxazole-3-carboxamide
CID 165415111
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1,2-oxazole-5-carbohydrazide
CID 46915959
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1,2-oxazole-5-carbohydrazide
CID 46915960
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide
CID 53322015
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-4-carbohydrazide
CID 46916101
3-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,1-benzisoxazole
CID 50962140
3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide
CID 51113177
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzisoxazole-3-carboxamide
CID 56743344
N-allyl-7-(2,1-benzisoxazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56907203
N'-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-phenyl-1,2-oxazole-3-carbohydrazide
CID 86822821
5-(2-bromophenyl)-N'-quinazolin-4-yl-1,2-oxazole-3-carbohydrazide
CID 136575695

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide (CID 46914915) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide is CC(C)CN(NC(=O)c1onc2ccccc12)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide?
The InChIKey is VZIXWFKNRFFMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O2/c1-10(2)9-24(16-12(18)8-20-14(7-19)21-16)22-17(25)15-11-5-3-4-6-13(11)23-26-15/h3-6,8,10H,9H2,1-2H3,(H,22,25).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2,1-benzoxazole-3-carbohydrazide has a molecular weight of 415.25 g/mol, XLogP of 3.06, 5 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)-2,1-benzoxazole-3-carbohydrazide is sourced from PubChem (CID 46914915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).