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

C15H12F3N3O2 — CID 167497603

IUPAC2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCC(C)n1c(=O)c(C#N)cn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C15H12F3N3O2/c1-9(2)21-13(22)10(7-19)8-20(14(21)23)12-5-3-11(4-6-12)15(16,17)18/h3-6,8-9H,1-2H3
InChIKeyOGWPDDUNKNITTK-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.47
Rot. Bonds2

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

2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 167497603) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID167497603
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCC(C)n1c(=O)c(C#N)cn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C15H12F3N3O2/c1-9(2)21-13(22)10(7-19)8-20(14(21)23)12-5-3-11(4-6-12)15(16,17)18/h3-6,8-9H,1-2H3
InChIKeyOGWPDDUNKNITTK-UHFFFAOYSA-N
XLogP2.47
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2,4-dioxo-1-pyridin-4-ylpyrimidine-5-carbonitrile
CID 56689953
1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519685
3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 2821961
1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519707
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519643
4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile
CID 86723901
1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519702
5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 58016522
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile
CID 118064614
1-methyl-3-propan-2-yl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 11172400
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
1-phenyl-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 16719924

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (CID 167497603) is 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is CC(C)n1c(=O)c(C#N)cn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is OGWPDDUNKNITTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-9(2)21-13(22)10(7-19)8-20(14(21)23)12-5-3-11(4-6-12)15(16,17)18/h3-6,8-9H,1-2H3.
What are the key properties of 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 323.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 167497603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).