Hydrochloric Acid → 6-[3,5-bis(trifluoromethyl)benzyl]-4-chloro-2-(methylthio)-5-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin

HRID 1572585Notes

Reaction equation

HRID 1572585 reaction equation
[C:39]([O:40][CH2:41][CH3:42])(=[O:43])[CH3:44].[ClH:45].[F:1][C:2]([c:3]1[cH:4][c:5]([CH2:6][N:7]([C:8](=[O:9])[c:10]2[c:11]([Cl:29])[n:12][c:13]([S:17][CH3:18])[n:14][c:15]2[Cl:16])[CH2:20][CH2:21][NH:22][C:19]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:28])[cH:30][c:31]([C:33]([F:34])([F:35])[F:36])[cH:32]1)([F:37])[F:38]>>[F:1][C:2]([c:3]1[cH:4][c:5]([CH2:6][N:7]2[C:8](=[O:9])[c:10]3[c:11]([n:12][c:13]([S:17][CH3:18])[n:14][c:15]3[Cl:16])[NH:22][CH2:21][CH2:20]2)[cH:30][c:31]([C:33]([F:34])([F:35])[F:36])[cH:32]1)([F:37])[F:38]

Participants

4

Reactant 3

HCID 313Hydrochloric AcidHCID 8857Ethyl AcetateHCID 21030673N-[3,5-bis(trifluoromethyl)benzyl]-N-[2-(t-butoxycarbonylamino)ethyl]-4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylic acid amide

Product 1

HCID 220535646-[3,5-bis(trifluoromethyl)benzyl]-4-chloro-2-(methylthio)-5-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin

Sources & evidence

ORD record
ord-0359472dda584001b5bad10f88c85740
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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