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

C22H17BrF4N2O7 — CID 156846099

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

methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate (PubChem CID 156846099) has the molecular formula C22H17BrF4N2O7 and a molecular weight of 577.28 g/mol. Its IUPAC name is methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate
• PubChem CID: 156846099
• Molecular Formula: C22H17BrF4N2O7
• Molecular Weight: 577.28 g/mol
• Exact Mass: 576.02
• IUPAC Name: methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate
• SMILES: COC(=O)[C@H](OC)Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
• InChI: InChI=1S/C22H17BrF4N2O7/c1-28-17(22(25,26)27)10-18(30)29(21(28)32)13-9-16(11(23)8-12(13)24)35-14-6-4-5-7-15(14)36-20(34-3)19(31)33-2/h4-10,20H,1-3H3/t20-/m1/s1
• InChIKey: UISHRPOXIBYZKK-HXUWFJFHSA-N
• XLogP: 3.77
• TPSA: 97.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.28
LogP ≤ 5	3.77
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 (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate?

The IUPAC name of methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate (CID 156846099) is methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate.

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

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

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

The InChIKey is UISHRPOXIBYZKK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17BrF4N2O7/c1-28-17(22(25,26)27)10-18(30)29(21(28)32)13-9-16(11(23)8-12(13)24)35-14-6-4-5-7-15(14)36-20(34-3)19(31)33-2/h4-10,20H,1-3H3/t20-/m1/s1.

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

methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate has a molecular weight of 577.28 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate is sourced from PubChem (CID 156846099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).