3-{2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-2-carboxymethoxypyridine

HCID 21933523

Grundinformationen

Standard-SMILES
Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3cccnc3OCC(=O)O)c(Cl)cc2F)c1=O
InChIKey
XZWQUPYFQIJUQZ-UHFFFAOYSA-N
Summenformel
C19H12ClF4N3O6
Durchschnittliche Molmasse
489,8 g/mol

Überblick

S-3100-CA is an aromatic ether that is benzene substituted by [2-(carboxymethoxy)pyridin-3-yl]oxy, chloro, fluoro, and 3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl groups at position 1, 2, 4 and 5, respectively. It is the active metabolite of the proherbicide epyrifenacil. It has a role as a herbicide, a drug metabolite, a hepatotoxic agent, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a rat metabolite. It is a monocarboxylic acid, a member of pyridines, an aromatic ether, an organofluorine compound, a pyrimidone, a diether, a member of monochlorobenzenes and a member of monofluorobenzenes.

Namen und Bezeichner

Bevorzugter Name
3-{2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-2-carboxymethoxypyridine
IUPAC
2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid

Namen und Synonyme

S-3100-CASCHEMBL1959750SCHEMBL29709277CHEBI:191219XZWQUPYFQIJUQZ-UHFFFAOYSA-N[(3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]phenoxy}pyridin-2-yl)oxy]acetic acid[3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrah ydropyrimidin-1-yl]phenoxy}-2-pyridyloxy]acetic acid[3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-2-pyridyloxy]acetic acid3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-2-carboxymethoxypyridine

Datenbank-Bezeichner

PubChem CID
21933523
ChEBI
CHEBI:191219
Nikkaji
J3.771.808D

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,9
Polarare Oberfläche (TPSA)
109 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
11
Frei drehbare Bindungen
6
Schwere Atome
33

Zugehörige Reaktionen

17

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