Potassium Cation → 6-(2-Amino-6-chloro-pyrimidin-4-yloxy)-benzo[d]isothiazole-3-carboxylic acid (4-fluoro-3-trifluoromethyl-phenyl)-amide

HRID 2150041Notes

Reaction equation

HRID 2150041 reaction equation
[CH3:42][N:43]1[CH2:44][CH2:45][CH2:46][C:47]1=[O:48].[CH3:49][CH2:50][O:51][C:52]([CH3:53])=[O:54].[F:10][c:11]1[c:12]([C:30]([F:31])([F:32])[F:33])[cH:13][c:14]([NH:17][C:18](=[O:19])[c:20]2[n:21][s:22][c:23]3[c:24]2[cH:25][cH:26][c:27]([OH:29])[cH:28]3)[cH:15][cH:16]1.[K+:39].[K+:40].[K+:41].[NH2:1][c:2]1[n:3][c:4]([Cl:9])[cH:5][c:6]([Cl:8])[n:7]1.[OH2:55].[P:34]([O-:35])([O-:36])([O-:37])=[O:38]>>[NH2:1][c:2]1[n:3][c:4]([Cl:9])[cH:5][c:6]([O:29][c:27]2[cH:26][cH:25][c:24]3[c:20]([C:18]([NH:17][c:14]4[cH:13][c:12]([C:30]([F:31])([F:32])[F:33])[c:11]([F:10])[cH:16][cH:15]4)=[O:19])[n:21][s:22][c:23]3[cH:28]2)[n:7]1

Participants

8

Reactant 7

HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 8857Ethyl AcetateHCID 13387N-methyl-2-pyrrolidoneHCID 655222-Amino-4,6-dichloropyrimidineHCID 1363466286-Hydroxy-benzo[d]isothiazole-3-carboxylic acid (4-fluoro-3-trifluoromethyl-phenyl)-amide

Product 1

HCID 866266256-(2-Amino-6-chloro-pyrimidin-4-yloxy)-benzo[d]isothiazole-3-carboxylic acid (4-fluoro-3-trifluoromethyl-phenyl)-amide

Sources & evidence

ORD record
ord-247ccd81069c4ac68fdd6f912fc85385
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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