6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile

C25H16F3N5O — CID 168570931

IUPAC6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C25H16F3N5O/c26-25(27,28)19-11-6-10-17(13-19)20-12-5-4-9-18(20)15-30-33-24-31-22(16-7-2-1-3-8-16)21(14-29)23(34)32-24/h1-13,15H,(H2,31,32,33,34)
InChIKeyWWRWNEPMASZOQC-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.44
Rot. Bonds5

About 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile

6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168570931) has the molecular formula C25H16F3N5O and a molecular weight of 459.43 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168570931
Molecular FormulaC25H16F3N5O
Molecular Weight459.43 g/mol
Exact Mass459.13
IUPAC Name6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C25H16F3N5O/c26-25(27,28)19-11-6-10-17(13-19)20-12-5-4-9-18(20)15-30-33-24-31-22(16-7-2-1-3-8-16)21(14-29)23(34)32-24/h1-13,15H,(H2,31,32,33,34)
InChIKeyWWRWNEPMASZOQC-UHFFFAOYSA-N
XLogP5.44
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572825
2-[2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573661
2-[2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572657
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573688
2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573441
6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570932
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid
CID 168573454
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755
2-[2-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572724
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
2-[2-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573487

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (CID 168570931) is 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-c2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is WWRWNEPMASZOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O/c26-25(27,28)19-11-6-10-17(13-19)20-12-5-4-9-18(20)15-30-33-24-31-22(16-7-2-1-3-8-16)21(14-29)23(34)32-24/h1-13,15H,(H2,31,32,33,34).
What are the key properties of 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 459.43 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).