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

C20H13F4N3O3 — CID 166510860

IUPAC2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
SMILESCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C20H13F4N3O3/c1-10-4-3-5-11(2)18(10)30-15-7-14(13(21)6-12(15)9-25)27-17(28)8-16(20(22,23)24)26-19(27)29/h3-8H,1-2H3,(H,26,29)
InChIKeyGDLJEMGHMVOECK-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.96
Rot. Bonds3

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

2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile (PubChem CID 166510860) has the molecular formula C20H13F4N3O3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
PubChem CID166510860
Molecular FormulaC20H13F4N3O3
Molecular Weight419.33 g/mol
Exact Mass419.09
IUPAC Name2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
SMILESCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C20H13F4N3O3/c1-10-4-3-5-11(2)18(10)30-15-7-14(13(21)6-12(15)9-25)27-17(28)8-16(20(22,23)24)26-19(27)29/h3-8H,1-2H3,(H,26,29)
InChIKeyGDLJEMGHMVOECK-UHFFFAOYSA-N
XLogP3.96
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716015
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716029
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
CID 156716114
(+)-2-(2-Chlorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 15510186
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea
CID 56835091
5-Bromo-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156210354
4-(4-(Difluoromethyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156210356
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
4-(4-(Difluoro(phenyl)methyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716022
2-(2,6-Difluorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716032

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile (CID 166510860) is 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile is Cc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
The InChIKey is GDLJEMGHMVOECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3/c1-10-4-3-5-11(2)18(10)30-15-7-14(13(21)6-12(15)9-25)27-17(28)8-16(20(22,23)24)26-19(27)29/h3-8H,1-2H3,(H,26,29).
What are the key properties of 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile?
2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile has a molecular weight of 419.33 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 166510860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).