3-[3-(2-Bromo-2-ethylthioethoxycarbonylethenyl)-4-chlorophenyl]-2,4-dioxo-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine (HCID 86583798)

基本情報

標準SMILES: CCSCCOC(=O)C(Br)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIKey: ALDCSDDROBTYRS-UHFFFAOYSA-N
分子式: C19H17BrClF3N2O4S
平均分子量: 541.8 g/mol

名称と識別子

優先名称: 3-[3-(2-Bromo-2-ethylthioethoxycarbonylethenyl)-4-chlorophenyl]-2,4-dioxo-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine
IUPAC: 2-ethylsulfanylethyl 2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate

名称と別名

3-[3-(2-Bromo-2-ethylthioethoxycarbonylethenyl)-4-chlorophenyl]-2,4-dioxo-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidineSCHEMBL79337503-[3-(2-Bromo-2-ethylthioethoxycarbonylethenyl)-4-chlorophenyl]-2,4-dioxo-1-methyl-6-trifluoromethyl-1, 2, 3, 4-tetrahydropyrimidine

データベース識別子

PubChem CID: 86583798

物性

構造計算による物性

XLogP: 4.7
極性表面積: 92.2 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 31
形式電荷: 0
複雑度: 778

化合物ノート

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