Sodium ion → 2-Chloro-7,7-difluoro-9-isopropyl-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

HRID 690352

Reaction equation

[CH3:21][I:22].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:18]1)[N:7]([CH:15]([CH3:16])[CH3:17])[CH2:8][C:9]([F:13])([F:14])[C:10](=[O:12])[NH:11]2.[H-:20].[Na+:19]>>[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:18]1)[N:7]([CH:15]([CH3:16])[CH3:17])[CH2:8][C:9]([F:13])([F:14])[C:10](=[O:12])[N:11]2[CH3:21]

Participants

Reactant 4

HCID 923Sodium ion

HCID 6328Methyl iodide

HCID 166653Hydride

HCID 866358992-chloro-7,7-difluoro-9-isopropyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6(7H)-one

Product 1

HCID 866359002-Chloro-7,7-difluoro-9-isopropyl-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Sources & evidence

ORD record: ord-d0d47aa4833448baac25db4d081a40d5
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

Linked notes

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