Sodium ion → 2-(3-Phenoxypropoxy)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

HRID 198594

Reaction equation

HRID 198594 reaction equation
[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[n:6][c:7]([O:24][CH2:25][C:26]([F:27])([F:28])[F:29])[c:8]([C:22]#[N:23])[c:9]([N:11]2[CH2:12][CH2:13][c:14]3[c:15]([cH:18][cH:19][cH:20][cH:21]3)[CH2:16][CH2:17]2)[n:10]1.[H-:41].[Na+:42].[O:30]([c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[CH2:37][CH2:38][CH2:39][OH:40].[O:43]1[CH2:44][CH2:45][CH2:46][CH2:47]1>>[c:5]1([O:40][CH2:39][CH2:38][CH2:37][O:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[n:6][c:7]([O:24][CH2:25][C:26]([F:27])([F:28])[F:29])[c:8]([C:22]#[N:23])[c:9]([N:11]2[CH2:12][CH2:13][c:14]3[c:15]([cH:18][cH:19][cH:20][cH:21]3)[CH2:16][CH2:17]2)[n:10]1

Participants

6

Reactant 5

HCID 923Sodium ionHCID 8028TetrahydrofuranHCID 803193-Phenoxy 1-propanolHCID 166653HydrideHCID 220040922-Methylsulfonyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

Product 1

HCID 220038782-(3-Phenoxypropoxy)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

Sources & evidence

ORD record
ord-6a2a60fe9f1048ea8cdbbe3fa72a0a8d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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