2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

C12H6F3N3O2 — CID 2736742

IUPAC2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=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)
InChIKeyWRRPMKHYWNEDAR-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.42
Rot. Bonds1

About 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 2736742) has the molecular formula C12H6F3N3O2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID2736742
Molecular FormulaC12H6F3N3O2
Molecular Weight281.19 g/mol
Exact Mass281.04
IUPAC Name2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=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)
InChIKeyWRRPMKHYWNEDAR-UHFFFAOYSA-N
XLogP1.42
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (CID 2736742) is 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WRRPMKHYWNEDAR-UHFFFAOYSA-N. 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).
What are the key properties of 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 281.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 2736742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).