Calcium Cation → 4'-({4-[4-(2-Hydroxyethylidene)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

HRID 1557811Notes

Reaction equation

HRID 1557811 reaction equation
[BH4-:4].[C:9](#[N:10])[c:11]1[c:12](-[c:17]2[cH:18][cH:19][c:20]([CH2:23][c:24]3[c:25](=[O:48])[n:26]([CH:36]4[CH2:37][CH2:38][C:39](=[CH:42][C:43](=[O:44])[O:45][CH2:46][CH3:47])[CH2:40][CH2:41]4)[c:27]4[n:28]([c:29]3[CH2:30][CH2:31][CH3:32])[n:33][cH:34][n:35]4)[cH:21][cH:22]2)[cH:13][cH:14][cH:15][cH:16]1.[CH3:6][CH2:7][OH:8].[Ca+2:3].[Cl-:1].[Cl-:2].[Na+:5].[O:49]1[CH2:50][CH2:51][CH2:52][CH2:53]1>>[C:9](#[N:10])[c:11]1[c:12](-[c:17]2[cH:18][cH:19][c:20]([CH2:23][c:24]3[c:25](=[O:48])[n:26]([CH:36]4[CH2:37][CH2:38][C:39](=[CH:42][CH2:43][OH:44])[CH2:40][CH2:41]4)[c:27]4[n:28]([c:29]3[CH2:30][CH2:31][CH3:32])[n:33][cH:34][n:35]4)[cH:21][cH:22]2)[cH:13][cH:14][cH:15][cH:16]1

Participants

8

Reactant 7

HCID 271Calcium CationHCID 312Chloride2×HCID 702EthanolHCID 923Sodium ionHCID 8028TetrahydrofuranHCID 28123BorohydrideHCID 86644029ethyl (4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexylidene)acetate

Product 1

HCID 670092204'-({4-[4-(2-Hydroxyethylidene)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

Sources & evidence

ORD record
ord-4938d9b903944bd4bcb1bda36701566e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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