4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile

C21H15F4N3O3 — CID 156716124

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile
SMILESCCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C21H15F4N3O3/c1-3-12-6-4-5-11(2)19(12)31-16-8-15(14(22)7-13(16)10-26)28-18(29)9-17(21(23,24)25)27-20(28)30/h4-9H,3H2,1-2H3,(H,27,30)
InChIKeyGZTQLMMOVCEBFI-UHFFFAOYSA-N
MW433.36 g/mol
LogP4.22
Rot. Bonds4

About 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile (PubChem CID 156716124) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile
PubChem CID156716124
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile
SMILESCCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C21H15F4N3O3/c1-3-12-6-4-5-11(2)19(12)31-16-8-15(14(22)7-13(16)10-26)28-18(29)9-17(21(23,24)25)27-20(28)30/h4-9H,3H2,1-2H3,(H,27,30)
InChIKeyGZTQLMMOVCEBFI-UHFFFAOYSA-N
XLogP4.22
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile (CID 156716124) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile is CCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile?
The InChIKey is GZTQLMMOVCEBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c1-3-12-6-4-5-11(2)19(12)31-16-8-15(14(22)7-13(16)10-26)28-18(29)9-17(21(23,24)25)27-20(28)30/h4-9H,3H2,1-2H3,(H,27,30).
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile has a molecular weight of 433.36 g/mol, XLogP of 4.22, 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)-5-fluorobenzonitrile is sourced from PubChem (CID 156716124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).