Hydrochloric Acid → 4-(9-cyclopentyl-5,7,7-trimethyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methyl-benzoic acid

HRID 149060

Reaction equation

HRID 149060 reaction equation
[CH3:33][CH2:34][OH:35].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:21]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:8][C:9]([CH3:14])([CH3:15])[C:10](=[O:13])[N:11]2[CH3:12].[ClH:36].[NH2:22][c:23]1[c:24]([CH3:32])[cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]1.[OH2:37]>>[c:2]1([NH:22][c:23]2[c:24]([CH3:32])[cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]2)[n:3][cH:4][c:5]2[c:6]([n:21]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:8][C:9]([CH3:14])([CH3:15])[C:10](=[O:13])[N:11]2[CH3:12]

Participants

6

Reactant 5

HCID 313Hydrochloric AcidHCID 702EthanolHCID 962WaterHCID 755984-Amino-3-methylbenzoic acidHCID 592951162-Chloro-9-cyclopentyl-5,7,7-trimethyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Product 1

HCID 689032474-(9-cyclopentyl-5,7,7-trimethyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methyl-benzoic acid

Sources & evidence

ORD record
ord-85a96b59986d4d5d9525310469dd1b0a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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