N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide

C20H17F3N4O3S — CID 59641747

IUPACN'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
SMILESCOOSc1ccc(-c2nc(C(F)(F)F)nc(NNC(C)=O)c2-c2ccccc2)cc1
InChIInChI=1S/C20H17F3N4O3S/c1-12(28)26-27-18-16(13-6-4-3-5-7-13)17(24-19(25-18)20(21,22)23)14-8-10-15(11-9-14)31-30-29-2/h3-11H,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyYVUFLVMWZAQGFB-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.88
Rot. Bonds7

About N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide

N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide (PubChem CID 59641747) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
PubChem CID59641747
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC NameN'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
SMILESCOOSc1ccc(-c2nc(C(F)(F)F)nc(NNC(C)=O)c2-c2ccccc2)cc1
InChIInChI=1S/C20H17F3N4O3S/c1-12(28)26-27-18-16(13-6-4-3-5-7-13)17(24-19(25-18)20(21,22)23)14-8-10-15(11-9-14)31-30-29-2/h3-11H,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyYVUFLVMWZAQGFB-UHFFFAOYSA-N
XLogP4.88
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The IUPAC name of N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide (CID 59641747) is N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The canonical SMILES for N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide is COOSc1ccc(-c2nc(C(F)(F)F)nc(NNC(C)=O)c2-c2ccccc2)cc1.
What is the InChIKey of N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
The InChIKey is YVUFLVMWZAQGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-12(28)26-27-18-16(13-6-4-3-5-7-13)17(24-19(25-18)20(21,22)23)14-8-10-15(11-9-14)31-30-29-2/h3-11H,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide?
N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide has a molecular weight of 450.44 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 59641747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).