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

C20H19BrN6O2 — CID 53322015

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide
SMILESCc1c(C(=O)NN(CC(C)C)c2nc(C#N)ncc2Br)noc1-c1ccccc1
InChIInChI=1S/C20H19BrN6O2/c1-12(2)11-27(19-15(21)10-23-16(9-22)24-19)25-20(28)17-13(3)18(29-26-17)14-7-5-4-6-8-14/h4-8,10,12H,11H2,1-3H3,(H,25,28)
InChIKeyORNTXROTGYISMC-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.88
Rot. Bonds6

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide (PubChem CID 53322015) has the molecular formula C20H19BrN6O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide
PubChem CID53322015
Molecular FormulaC20H19BrN6O2
Molecular Weight455.32 g/mol
Exact Mass454.08
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide
SMILESCc1c(C(=O)NN(CC(C)C)c2nc(C#N)ncc2Br)noc1-c1ccccc1
InChIInChI=1S/C20H19BrN6O2/c1-12(2)11-27(19-15(21)10-23-16(9-22)24-19)25-20(28)17-13(3)18(29-26-17)14-7-5-4-6-8-14/h4-8,10,12H,11H2,1-3H3,(H,25,28)
InChIKeyORNTXROTGYISMC-UHFFFAOYSA-N
XLogP3.88
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.88
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-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide (CID 53322015) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide is Cc1c(C(=O)NN(CC(C)C)c2nc(C#N)ncc2Br)noc1-c1ccccc1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide?
The InChIKey is ORNTXROTGYISMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2/c1-12(2)11-27(19-15(21)10-23-16(9-22)24-19)25-20(28)17-13(3)18(29-26-17)14-7-5-4-6-8-14/h4-8,10,12H,11H2,1-3H3,(H,25,28).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide has a molecular weight of 455.32 g/mol, XLogP of 3.88, 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-methyl-N'-(2-methylpropyl)-5-phenyl-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 53322015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).