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

C19H13BrF3N3O6 — CID 167495559

IUPAC2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Br)c(Oc3cccc(OCC(=O)O)n3)c2)c1=O
InChIInChI=1S/C19H13BrF3N3O6/c1-25-13(19(21,22)23)8-16(27)26(18(25)30)10-5-6-11(20)12(7-10)32-15-4-2-3-14(24-15)31-9-17(28)29/h2-8H,9H2,1H3,(H,28,29)
InChIKeyIMOXDHHTCCQFCI-UHFFFAOYSA-N
MW516.23 g/mol
LogP2.97
Rot. Bonds6

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

2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid (PubChem CID 167495559) has the molecular formula C19H13BrF3N3O6 and a molecular weight of 516.23 g/mol. Its IUPAC name is 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid
PubChem CID167495559
Molecular FormulaC19H13BrF3N3O6
Molecular Weight516.23 g/mol
Exact Mass514.99
IUPAC Name2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Br)c(Oc3cccc(OCC(=O)O)n3)c2)c1=O
InChIInChI=1S/C19H13BrF3N3O6/c1-25-13(19(21,22)23)8-16(27)26(18(25)30)10-5-6-11(20)12(7-10)32-15-4-2-3-14(24-15)31-9-17(28)29/h2-8H,9H2,1H3,(H,28,29)
InChIKeyIMOXDHHTCCQFCI-UHFFFAOYSA-N
XLogP2.97
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid?
The IUPAC name of 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid (CID 167495559) is 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Br)c(Oc3cccc(OCC(=O)O)n3)c2)c1=O.
What is the InChIKey of 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid?
The InChIKey is IMOXDHHTCCQFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O6/c1-25-13(19(21,22)23)8-16(27)26(18(25)30)10-5-6-11(20)12(7-10)32-15-4-2-3-14(24-15)31-9-17(28)29/h2-8H,9H2,1H3,(H,28,29).
What are the key properties of 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid?
2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid has a molecular weight of 516.23 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 167495559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).