Acetic Acid → 2-Chloro-9-cyclopentyl-7-fluoro-7-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6(7H)-one

HRID 138337Notes

Reaction equation

[CH3:27][C:28](=[O:29])[OH:30].[Cl:1][c:2]1[n:3][cH:4][c:5]([N+:23]([O-:24])=[O:25])[c:6]([N:8]([CH2:9][C:10]([C:11](=[O:12])[O:13][CH2:14][CH3:15])([CH3:16])[F:17])[CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22]2)[n:7]1.[ClH:26].[Fe:31]>>[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:7]1)[N:8]([CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22]1)[CH2:9][C:10]([CH3:16])([F:17])[C:11](=[O:12])[NH:23]2

Participants

Reactant 4

HCID 176Acetic Acid

HCID 313Hydrochloric Acid

HCID 23925Iron

HCID 57955550Ethyl 3-((2-chloro-5-nitropyrimidin-4-yl)(cyclopentyl)amino)-2-fluoro-2-methylpropanoate

Product 1

HCID 579556652-Chloro-9-cyclopentyl-7-fluoro-7-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6(7H)-one

Sources & evidence

ORD record: ord-621bbadeb22142fd89f2eba2a740905b
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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