4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile

C21H16F3N3O3 — CID 156716033

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile
SMILESCCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1C#N
InChIInChI=1S/C21H16F3N3O3/c1-3-13-6-4-5-12(2)19(13)30-16-9-15(8-7-14(16)11-25)27-18(28)10-17(21(22,23)24)26-20(27)29/h4-10H,3H2,1-2H3,(H,26,29)
InChIKeyHUPHBYGLVCZSTQ-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.08
Rot. Bonds4

About 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile (PubChem CID 156716033) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile
PubChem CID156716033
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile
SMILESCCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1C#N
InChIInChI=1S/C21H16F3N3O3/c1-3-13-6-4-5-12(2)19(13)30-16-9-15(8-7-14(16)11-25)27-18(28)10-17(21(22,23)24)26-20(27)29/h4-10H,3H2,1-2H3,(H,26,29)
InChIKeyHUPHBYGLVCZSTQ-UHFFFAOYSA-N
XLogP4.08
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
CID 23523829
3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 19009607
3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 134115870
4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
CID 156716106
4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol
CID 157162353
3-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 10968150
3-[2,4-dichloro-6-fluoro-3-[(2-propoxy-3-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 153426098
3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 11154742
4-chloro-2-(2,3-dimethylphenoxy)benzonitrile
CID 63511378
2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile
CID 107111202
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 12056185

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile (CID 156716033) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile is CCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile?
The InChIKey is HUPHBYGLVCZSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-3-13-6-4-5-12(2)19(13)30-16-9-15(8-7-14(16)11-25)27-18(28)10-17(21(22,23)24)26-20(27)29/h4-10H,3H2,1-2H3,(H,26,29).
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile has a molecular weight of 415.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).