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

HRID 670689Notes

Reaction equation

HRID 670689 reaction equation
[CH3:28][C:29](=[O:30])[OH:31].[Cl:1][c:2]1[n:3][cH:4][c:5]([N+:24]([O-:25])=[O:26])[c:6]([N:8]([CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13]2)[CH2:14][C:15]([C:16](=[O:17])[O:18][CH2:19][CH3:20])([CH2:21][CH3:22])[F:23])[n:7]1.[ClH:27].[Fe:32]>>[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:7]1)[N:8]([CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1)[CH2:14][C:15]([CH2:21][CH3:22])([F:23])[C:16](=[O:17])[NH:24]2

Participants

5

Reactant 4

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 23925IronHCID 57955624Ethyl 2-(((2-chloro-5-nitropyrimidin-4-yl)(cyclopentyl)amino)methyl)-2-fluorobutanoate

Product 1

HCID 866358952-Chloro-9-cyclopentyl-7-ethyl-7-fluoro-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6(7H)-one

Sources & evidence

ORD record
ord-32c32e1fb8f942d6b432b4a4168a52ed
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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