Acetic Acid → 2-[4-(2,4-Dichlorophenyl)-2-({2-[(5-nitro(2-pyridyl))amino]ethyl}-amino)pyrimidin-5-yl]isoindoline-1,3-dione

반응식

[CH3:40][C:41](=[O:42])[OH:43].[Cl:1][c:2]1[c:3](-[c:9]2[n:10][c:11]([NH:27][CH2:28][CH2:29][NH:30][c:31]3[n:32][cH:33][c:34]([N+:37](=[O:38])[O-:39])[cH:35][cH:36]3)[n:12][cH:13][c:14]2[NH:15][C:16](=[O:17])[c:18]2[c:19]([C:20](=[O:21])[OH:22])[cH:23][cH:24][cH:25][cH:26]2)[cH:4][cH:5][c:6]([Cl:8])[cH:7]1>>[Cl:1][c:2]1[c:3](-[c:9]2[n:10][c:11]([NH:27][CH2:28][CH2:29][NH:30][c:31]3[n:32][cH:33][c:34]([N+:37](=[O:38])[O-:39])[cH:35][cH:36]3)[n:12][cH:13][c:14]2[N:15]2[C:16](=[O:17])[c:18]3[c:19]([cH:23][cH:24][cH:25][cH:26]3)[C:20]2=[O:22])[cH:4][cH:5][c:6]([Cl:8])[cH:7]1

참가 물질

반응물 2

HCID 176Acetic Acid

HCID 221430952-{N-[4-(2,4-dichlorophenyl)-2-({2-[(5-nitro(2-pyridyl))amino]ethyl}-amino)pyrimidin-5-yl]carbamoyl}benzoic acid

생성물 1

HCID 221428102-[4-(2,4-Dichlorophenyl)-2-({2-[(5-nitro(2-pyridyl))amino]ethyl}-amino)pyrimidin-5-yl]isoindoline-1,3-dione

출처 및 근거

ORD 기록: ord-7a41b930fa194c9580d9a216a2de6cb3
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

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