ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane

C21H18ClF4N3O6 — CID 174637798

IUPACethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
SMILESC.CCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C20H14ClF4N3O6.CH4/c1-2-32-17(30)9-33-18-13(4-3-5-26-18)34-14-7-12(11(22)6-10(14)21)28-16(29)8-15(20(23,24)25)27-19(28)31;/h3-8H,2,9H2,1H3,(H,27,31);1H4
InChIKeyHKJJIQRVEMSPKV-UHFFFAOYSA-N
MW519.84 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane

ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane (PubChem CID 174637798) has the molecular formula C21H18ClF4N3O6 and a molecular weight of 519.84 g/mol. Its IUPAC name is ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane.

Molecular Properties

Compound Nameethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
PubChem CID174637798
Molecular FormulaC21H18ClF4N3O6
Molecular Weight519.84 g/mol
Exact Mass519.08
IUPAC Nameethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
SMILESC.CCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C20H14ClF4N3O6.CH4/c1-2-32-17(30)9-33-18-13(4-3-5-26-18)34-14-7-12(11(22)6-10(14)21)28-16(29)8-15(20(23,24)25)27-19(28)31;/h3-8H,2,9H2,1H3,(H,27,31);1H4
InChIKeyHKJJIQRVEMSPKV-UHFFFAOYSA-N
XLogP4.10
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.84
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane?
The IUPAC name of ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane (CID 174637798) is ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane.
What is the SMILES notation for ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane?
The canonical SMILES for ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane is C.CCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane?
The InChIKey is HKJJIQRVEMSPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O6.CH4/c1-2-32-17(30)9-33-18-13(4-3-5-26-18)34-14-7-12(11(22)6-10(14)21)28-16(29)8-15(20(23,24)25)27-19(28)31;/h3-8H,2,9H2,1H3,(H,27,31);1H4.
What are the key properties of ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane?
ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane has a molecular weight of 519.84 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane is sourced from PubChem (CID 174637798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).