O-Xylene → 2,5,6-Triamino-4-[4-(2,2,2-trifluoro-acetylamino-methyl)-benzyloxy]-pyrimidine

반응식

[CH3:46][c:47]1[c:48]([CH3:49])[cH:50][cH:51][cH:52][cH:53]1.[NH2:1][c:2]1[n:3][c:4]([NH2:26])[c:5]([N:24]=[O:25])[c:6]([O:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:16][NH:17][C:18]([C:19]([F:20])([F:21])[F:22])=[O:23])[cH:14][cH:15]2)[n:7]1.[c:27]1([P:28]([c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[c:35]2[cH:36][cH:37][cH:38][cH:39][cH:40]2)[cH:41][cH:42][cH:43][cH:44][cH:45]1>>[NH2:1][c:2]1[n:3][c:4]([NH2:26])[c:5]([NH2:24])[c:6]([O:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:16][NH:17][C:18]([C:19]([F:20])([F:21])[F:22])=[O:23])[cH:14][cH:15]2)[n:7]1

참가 물질

반응물 3

HCID 7237O-Xylene

HCID 11776Triphenylphosphine

HCID 866156112,6-Diamino-5-nitroso-4-[4-(2,2,2-trifluoro-acetamidomethyl)-benzyloxy]-pyrimidine

생성물 1

HCID 866156132,5,6-Triamino-4-[4-(2,2,2-trifluoro-acetylamino-methyl)-benzyloxy]-pyrimidine

출처 및 근거

ORD 기록: ord-5762e23c9df94c6ea7511c3fa2f9aa22
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

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