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Water → 4-(3-Hydroxy-propyl)-6-(3-methylsulphamoyl-5-trifluoromethyl-phenyl)-pyrimidine-2-carbonitrile

HRID 294515
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HRID 294515 반응식
[Ba+2:56].[Br+2:52]([O-:53])([O-:54])[O-:55].[Br+2:57]([O-:58])([O-:59])[O-:60].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][c:14]([C:33]#[N:34])[n:15][c:16](-[c:18]2[cH:19][c:20]([S:28]([NH:29][CH3:30])(=[O:31])=[O:32])[cH:21][c:22]([C:24]([F:25])([F:26])[F:27])[cH:23]2)[cH:17]1.[CH3:61][C:62]#[N:63].[Ce+3:40].[Ce+3:51].[OH2:64].[S:35]([O-:36])([O-:37])(=[O:38])=[O:39].[S:41]([O-:42])([O-:43])(=[O:44])=[O:45].[S:46]([O-:47])([O-:48])(=[O:49])=[O:50]>>[OH:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][c:14]([C:33]#[N:34])[n:15][c:16](-[c:18]2[cH:19][c:20]([S:28]([NH:29][CH3:30])(=[O:31])=[O:32])[cH:21][c:22]([C:24]([F:25])([F:26])[F:27])[cH:23]2)[cH:17]1
참가 물질출처 및 근거반응 노트

참가 물질

8

반응물 7

HCID 962WaterHCID 1117Sulfate Ion3회HCID 6342AcetonitrileHCID 84979Bromate2회HCID 104810Barium ionHCID 114853Cerium(3+)2회HCID 690470054-(3-Benzyloxy-propyl)-6-(3-methylsulphamoyl-5-trifluoromethyl-phenyl)-pyrimidine-2-carbonitrile

생성물 1

HCID 578391264-(3-Hydroxy-propyl)-6-(3-methylsulphamoyl-5-trifluoromethyl-phenyl)-pyrimidine-2-carbonitrile

출처 및 근거

ORD 기록
ord-beaaf1b842fa45d08daec3877c4f5c20
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI
10.1039/C8SC04228D

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