Bicarbonate Ion → 3-(2,6-Dichloro-3-trifluoromethyl-Phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea

HRID 96264Notes

Reaction equation

HRID 96264 reaction equation
[CH2:1]([CH3:2])[N:3]1[CH2:4][CH2:5][N:6]([c:9]2[cH:10][cH:11][c:12]([NH:15][c:16]3[n:17][cH:18][n:19][c:20]([NH:22][CH3:23])[cH:21]3)[cH:13][cH:14]2)[CH2:7][CH2:8]1.[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[Cl:24][c:25]1[c:26]([N:36]=[C:37]=[O:38])[c:27]([Cl:35])[cH:28][cH:29][c:30]1[C:31]([F:32])([F:33])[F:34].[Cl:51][CH2:52][Cl:53].[Na+:43].[O-:39][C:40]([OH:41])=[O:42]>>[CH2:1]([CH3:2])[N:3]1[CH2:4][CH2:5][N:6]([c:9]2[cH:10][cH:11][c:12]([NH:15][c:16]3[n:17][cH:18][n:19][c:20]([N:22]([CH3:23])[C:37]([NH:36][c:26]4[c:25]([Cl:24])[c:30]([C:31]([F:32])([F:33])[F:34])[cH:29][cH:28][c:27]4[Cl:35])=[O:38])[cH:21]3)[cH:13][cH:14]2)[CH2:7][CH2:8]1

Participants

7

Reactant 6

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 1140TolueneHCID 6344DichloromethaneHCID 56594616N4-(4-(4-Ethyl-1-piperazinyl)phenyl)-N6-methyl-4,6-pyrimidinediamineHCID 866307212,6-Dichloro-3-trifluoromethyl-phenylisocyanate

Product 1

HCID 577104183-(2,6-Dichloro-3-trifluoromethyl-Phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea

Sources & evidence

ORD record
ord-d31409eacd0a43d7a41e3905e4d6b694
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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