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

C20H11F6N5O2 — CID 168571688

IUPAC6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C20H11F6N5O2/c21-19(22,23)14-8-11(6-7-15(14)33-20(24,25)26)10-28-31-18-29-16(12-4-2-1-3-5-12)13(9-27)17(32)30-18/h1-8,10H,(H2,29,30,31,32)
InChIKeyNILLGCHJAYYUOW-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.67
Rot. Bonds5

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

6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168571688) has the molecular formula C20H11F6N5O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168571688
Molecular FormulaC20H11F6N5O2
Molecular Weight467.33 g/mol
Exact Mass467.08
IUPAC Name6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C20H11F6N5O2/c21-19(22,23)14-8-11(6-7-15(14)33-20(24,25)26)10-28-31-18-29-16(12-4-2-1-3-5-12)13(9-27)17(32)30-18/h1-8,10H,(H2,29,30,31,32)
InChIKeyNILLGCHJAYYUOW-UHFFFAOYSA-N
XLogP4.67
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573487
6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570932
2-[2-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572724
2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572214
2-[2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572657
2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572220
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571653
2-[2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573661
2-[2-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571542

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (CID 168571688) is 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is NILLGCHJAYYUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N5O2/c21-19(22,23)14-8-11(6-7-15(14)33-20(24,25)26)10-28-31-18-29-16(12-4-2-1-3-5-12)13(9-27)17(32)30-18/h1-8,10H,(H2,29,30,31,32).
What are the key properties of 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 467.33 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).