methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate

C22H17BrF4N2O6S — CID 156846097

About methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate

methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate (PubChem CID 156846097) has the molecular formula C22H17BrF4N2O6S and a molecular weight of 593.35 g/mol. Its IUPAC name is methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate
• PubChem CID: 156846097
• Molecular Formula: C22H17BrF4N2O6S
• Molecular Weight: 593.35 g/mol
• Exact Mass: 591.99
• IUPAC Name: methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate
• SMILES: COC(=O)C(Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br)SC
• InChI: InChI=1S/C22H17BrF4N2O6S/c1-28-17(22(25,26)27)10-18(30)29(21(28)32)13-9-16(11(23)8-12(13)24)34-14-6-4-5-7-15(14)35-20(36-3)19(31)33-2/h4-10,20H,1-3H3
• InChIKey: GXPARSJUDRSPAK-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 88.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.35
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate?

The IUPAC name of methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate (CID 156846097) is methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate.

What is the SMILES notation for methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate?

The canonical SMILES for methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate is COC(=O)C(Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br)SC.

What is the InChIKey of methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate?

The InChIKey is GXPARSJUDRSPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF4N2O6S/c1-28-17(22(25,26)27)10-18(30)29(21(28)32)13-9-16(11(23)8-12(13)24)34-14-6-4-5-7-15(14)35-20(36-3)19(31)33-2/h4-10,20H,1-3H3.

What are the key properties of methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate?

methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate has a molecular weight of 593.35 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methylsulfanylacetate is sourced from PubChem (CID 156846097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).