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

C20H14BrF3N2O6 — CID 167495543

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

2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid (PubChem CID 167495543) has the molecular formula C20H14BrF3N2O6 and a molecular weight of 515.24 g/mol. Its IUPAC name is 2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
• PubChem CID: 167495543
• Molecular Formula: C20H14BrF3N2O6
• Molecular Weight: 515.24 g/mol
• Exact Mass: 514.00
• IUPAC Name: 2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Br)c(Oc3ccccc3OCC(=O)O)c2)c1=O
• InChI: InChI=1S/C20H14BrF3N2O6/c1-25-16(20(22,23)24)9-17(27)26(19(25)30)11-6-7-12(21)15(8-11)32-14-5-3-2-4-13(14)31-10-18(28)29/h2-9H,10H2,1H3,(H,28,29)
• InChIKey: PYGKAYRDFPOLIL-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.24
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid (CID 167495543) is 2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Br)c(Oc3ccccc3OCC(=O)O)c2)c1=O.

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

The InChIKey is PYGKAYRDFPOLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O6/c1-25-16(20(22,23)24)9-17(27)26(19(25)30)11-6-7-12(21)15(8-11)32-14-5-3-2-4-13(14)31-10-18(28)29/h2-9H,10H2,1H3,(H,28,29).

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

2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid has a molecular weight of 515.24 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid is sourced from PubChem (CID 167495543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).