Potassium Cation → 3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide

HRID 111780Notes

Reaction equation

HRID 111780 reaction equation
[CH3:23][N:24]([C:25]([c:26]1[cH:27][c:28]([B:33]2[O:34][C:35]([CH3:36])([CH3:37])[C:38]([CH3:39])([CH3:40])[O:41]2)[c:29]([CH3:32])[cH:30][cH:31]1)=[O:42])[CH3:43].[Cl:1][c:2]1[c:3]2[c:4]([n:5][c:6]([S:8][CH3:9])[n:7]1)[N:10]([c:15]1[c:16]([F:22])[cH:17][cH:18][cH:19][c:20]1[F:21])[C:11](=[O:14])[NH:12][CH2:13]2.[K+:44].[K+:45].[O-:46][C:47]([O-:48])=[O:49].[O:50]1[CH2:51][CH2:52][O:53][CH2:54][CH2:55]1.[OH2:56]>>[c:2]1(-[c:28]2[cH:27][c:26]([C:25]([N:24]([CH3:23])[CH3:43])=[O:42])[cH:31][cH:30][c:29]2[CH3:32])[c:3]2[c:4]([n:5][c:6]([S:8][CH3:9])[n:7]1)[N:10]([c:15]1[c:16]([F:22])[cH:17][cH:18][cH:19][c:20]1[F:21])[C:11](=[O:14])[NH:12][CH2:13]2

Participants

7

Reactant 6

HCID 813Potassium Cation2×HCID 962WaterHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 57416236N,N,4-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamideHCID 575305005-Chloro-1-(2,6-difluorophenyl)-7-(methylthio)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

Product 1

HCID 119508173-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide

Sources & evidence

ORD record
ord-5bd6ce8ce21148989c5877a434c0d7d3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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