Ethyl Acetate → 4'-{[4-ethyl-5-(4-isopropoxyphenyl)-6-oxo-2-propylpyrimidin-1(6H)-yl]methyl}biphenyl-2-carbonitrile

HRID 86834

Reaction equation

HRID 86834 reaction equation
[Br:14][c:15]1[c:16]([CH2:40][CH3:41])[n:17][c:18]([CH2:37][CH2:38][CH3:39])[n:19]([CH2:22][c:23]2[cH:24][cH:25][c:26](-[c:29]3[c:30]([C:35]#[N:36])[cH:31][cH:32][cH:33][cH:34]3)[cH:27][cH:28]2)[c:20]1=[O:21].[C:48](=[O:49])([O-:50])[O-:51].[CH2:42]1[O:43][CH2:44][CH2:45][O:46][CH2:47]1.[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[CH:1]([CH3:2])([CH3:3])[O:4][c:5]1[cH:6][cH:7][c:8]([B:11]([OH:12])[OH:13])[cH:9][cH:10]1.[Cs+:52].[Cs+:53]>>[CH:1]([CH3:2])([CH3:3])[O:4][c:5]1[cH:6][cH:7][c:8](-[c:15]2[c:16]([CH2:40][CH3:41])[n:17][c:18]([CH2:37][CH2:38][CH3:39])[n:19]([CH2:22][c:23]3[cH:24][cH:25][c:26](-[c:29]4[c:30]([C:35]#[N:36])[cH:31][cH:32][cH:33][cH:34]4)[cH:27][cH:28]3)[c:20]2=[O:21])[cH:9][cH:10]1

Participants

7

Reactant 6

HCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 104967Cesium cation2×HCID 36987264-Isopropoxybenzeneboronic acidHCID 574600664'-[(5-bromo-4-ethyl-6-oxo-2-propylpyrimidin-1(6H)-yl)methyl]biphenyl-2-carbonitrile

Product 1

HCID 574604194'-{[4-ethyl-5-(4-isopropoxyphenyl)-6-oxo-2-propylpyrimidin-1(6H)-yl]methyl}biphenyl-2-carbonitrile

Sources & evidence

ORD record
ord-a2e8659bef9744d78241baa146a6c690
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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