methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate

C19H12ClF4N3O6 — CID 139914637

IUPACmethyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate
SMILESCOC(=O)COc1ccnc(Oc2cc(N3C(=O)C=C(C(F)(F)F)CC3=O)c(F)cc2Cl)n1
InChIInChI=1S/C19H12ClF4N3O6/c1-31-17(30)8-32-14-2-3-25-18(26-14)33-13-7-12(11(21)6-10(13)20)27-15(28)4-9(5-16(27)29)19(22,23)24/h2-4,6-7H,5,8H2,1H3
InChIKeyZWFREDNGZUVSTH-UHFFFAOYSA-N
MW489.77 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate

methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate (PubChem CID 139914637) has the molecular formula C19H12ClF4N3O6 and a molecular weight of 489.77 g/mol. Its IUPAC name is methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate
PubChem CID139914637
Molecular FormulaC19H12ClF4N3O6
Molecular Weight489.77 g/mol
Exact Mass489.04
IUPAC Namemethyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate
SMILESCOC(=O)COc1ccnc(Oc2cc(N3C(=O)C=C(C(F)(F)F)CC3=O)c(F)cc2Cl)n1
InChIInChI=1S/C19H12ClF4N3O6/c1-31-17(30)8-32-14-2-3-25-18(26-14)33-13-7-12(11(21)6-10(13)20)27-15(28)4-9(5-16(27)29)19(22,23)24/h2-4,6-7H,5,8H2,1H3
InChIKeyZWFREDNGZUVSTH-UHFFFAOYSA-N
XLogP3.37
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.77
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate
CID 18619204
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626
methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
CID 91378493
8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;ethyl 2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenoxy]acetate
CID 161452850
methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
CID 155160577
methyl 2-[[3-(2-chloro-4-fluoro-5-methylphenoxy)-2-pyridinyl]oxy]acetate
CID 138664444
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate
CID 151942591
methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
CID 137481362
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
CID 174637798
1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 22160197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate?
The IUPAC name of methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate (CID 139914637) is methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate is COC(=O)COc1ccnc(Oc2cc(N3C(=O)C=C(C(F)(F)F)CC3=O)c(F)cc2Cl)n1.
What is the InChIKey of methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate?
The InChIKey is ZWFREDNGZUVSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N3O6/c1-31-17(30)8-32-14-2-3-25-18(26-14)33-13-7-12(11(21)6-10(13)20)27-15(28)4-9(5-16(27)29)19(22,23)24/h2-4,6-7H,5,8H2,1H3.
What are the key properties of methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate?
methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate has a molecular weight of 489.77 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-chloro-5-[2,6-dioxo-4-(trifluoromethyl)-3H-pyridin-1-yl]-4-fluorophenoxy]pyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 139914637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).