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

C19H12ClF4N3O6 — CID 18619210

IUPACmethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C19H12ClF4N3O6/c1-31-16(29)8-32-17-12(3-2-4-25-17)33-13-6-11(10(21)5-9(13)20)27-15(28)7-14(19(22,23)24)26-18(27)30/h2-7H,8H2,1H3,(H,26,30)
InChIKeyMJZHOWKPNZUBPL-UHFFFAOYSA-N
MW489.77 g/mol
LogP3.08
Rot. Bonds6

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

methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate (PubChem CID 18619210) has the molecular formula C19H12ClF4N3O6 and a molecular weight of 489.77 g/mol. Its IUPAC name is methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
PubChem CID18619210
Molecular FormulaC19H12ClF4N3O6
Molecular Weight489.77 g/mol
Exact Mass489.04
IUPAC Namemethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C19H12ClF4N3O6/c1-31-16(29)8-32-17-12(3-2-4-25-17)33-13-6-11(10(21)5-9(13)20)27-15(28)7-14(19(22,23)24)26-18(27)30/h2-7H,8H2,1H3,(H,26,30)
InChIKeyMJZHOWKPNZUBPL-UHFFFAOYSA-N
XLogP3.08
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate (CID 18619210) is methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate is COC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate?
The InChIKey is MJZHOWKPNZUBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N3O6/c1-31-16(29)8-32-17-12(3-2-4-25-17)33-13-6-11(10(21)5-9(13)20)27-15(28)7-14(19(22,23)24)26-18(27)30/h2-7H,8H2,1H3,(H,26,30).
What are the key properties of methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate?
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate has a molecular weight of 489.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 18619210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).