5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate

C12H5F3N3O2- — CID 51372824

IUPAC5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
SMILESN#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)nc1[O-]
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)8-2-1-3-9(4-8)18-6-7(5-16)10(19)17-11(18)20/h1-4,6H,(H,17,19,20)/p-1
InChIKeyWRRPMKHYWNEDAR-UHFFFAOYSA-M
MW280.19 g/mol
LogP1.20
Rot. Bonds1

About 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate

5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate (PubChem CID 51372824) has the molecular formula C12H5F3N3O2- and a molecular weight of 280.19 g/mol. Its IUPAC name is 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate.

Molecular Properties

Compound Name5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
PubChem CID51372824
Molecular FormulaC12H5F3N3O2-
Molecular Weight280.19 g/mol
Exact Mass280.03
IUPAC Name5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
SMILESN#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)nc1[O-]
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)8-2-1-3-9(4-8)18-6-7(5-16)10(19)17-11(18)20/h1-4,6H,(H,17,19,20)/p-1
InChIKeyWRRPMKHYWNEDAR-UHFFFAOYSA-M
XLogP1.20
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 2821961
5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
CID 1492957
5-ethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 82304029
5-chloro-3-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
CID 102186244
2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 160978413
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519643
2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126181300
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79876235
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 163351981
argon;3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 161368992

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate?
The IUPAC name of 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate (CID 51372824) is 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate.
What is the SMILES notation for 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate?
The canonical SMILES for 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate is N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)nc1[O-].
What is the InChIKey of 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate?
The InChIKey is WRRPMKHYWNEDAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6F3N3O2/c13-12(14,15)8-2-1-3-9(4-8)18-6-7(5-16)10(19)17-11(18)20/h1-4,6H,(H,17,19,20)/p-1.
What are the key properties of 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate?
5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate has a molecular weight of 280.19 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate is sourced from PubChem (CID 51372824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).