methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate

C20H14ClF4N3O6 — CID 137481362

IUPACmethyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H14ClF4N3O6/c1-27-14(20(23,24)25)8-15(29)28(19(27)31)17-11(22)7-10(21)18(26-17)34-13-6-4-3-5-12(13)33-9-16(30)32-2/h3-8H,9H2,1-2H3
InChIKeyAEAXMTJSZBVIGY-UHFFFAOYSA-N
MW503.79 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate

methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate (PubChem CID 137481362) has the molecular formula C20H14ClF4N3O6 and a molecular weight of 503.79 g/mol. Its IUPAC name is methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
PubChem CID137481362
Molecular FormulaC20H14ClF4N3O6
Molecular Weight503.79 g/mol
Exact Mass503.05
IUPAC Namemethyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H14ClF4N3O6/c1-27-14(20(23,24)25)8-15(29)28(19(27)31)17-11(22)7-10(21)18(26-17)34-13-6-4-3-5-12(13)33-9-16(30)32-2/h3-8H,9H2,1-2H3
InChIKeyAEAXMTJSZBVIGY-UHFFFAOYSA-N
XLogP3.09
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate with MolForge

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Related Compounds

2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]ethyl acetate
CID 151638528
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
cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
CID 171512638
3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
CID 155160577
2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178572
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl] acetate
CID 70151063
3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174177083
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
CID 167495543
2-[4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
CID 174178590
ethyl 2-[[3-[2-chloro-4-fluoro-5-[4-(2-fluoropropan-2-yl)-3-methyl-2,6-dioxopyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
CID 167098302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate?
The IUPAC name of 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) is methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate?
The InChIKey is AEAXMTJSZBVIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O6/c1-27-14(20(23,24)25)8-15(29)28(19(27)31)17-11(22)7-10(21)18(26-17)34-13-6-4-3-5-12(13)33-9-16(30)32-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate?
methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate has a molecular weight of 503.79 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate is sourced from PubChem (CID 137481362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).