Sodium ion → 3-[(4-{[5-Nitro-2-(2-trifluoromethoxy-benzylamino)-pyrimidin-4-ylamino]-methyl}-cyclohexylamino)-methyl]-benzoic acid methyl ester

HRID 687288Notes

Reaction equation

HRID 687288 reaction equation
[C:44]([O:45][BH-:46]([O:47][C:48](=[O:49])[CH3:50])[O:51][C:52](=[O:53])[CH3:54])(=[O:55])[CH3:56].[CH3:32][O:33][C:34]([c:35]1[cH:36][c:37]([CH:41]=[O:42])[cH:38][cH:39][cH:40]1)=[O:43].[Cl:58][CH2:59][Cl:60].[NH2:1][CH:2]1[CH2:3][CH2:4][CH:5]([CH2:8][NH:9][c:10]2[n:11][c:12]([NH:19][CH2:20][c:21]3[c:22]([O:27][C:28]([F:29])([F:30])[F:31])[cH:23][cH:24][cH:25][cH:26]3)[n:13][cH:14][c:15]2[N+:16](=[O:17])[O-:18])[CH2:6][CH2:7]1.[Na+:57]>>[NH:1]([CH:2]1[CH2:3][CH2:4][CH:5]([CH2:8][NH:9][c:10]2[n:11][c:12]([NH:19][CH2:20][c:21]3[c:22]([O:27][C:28]([F:29])([F:30])[F:31])[cH:23][cH:24][cH:25][cH:26]3)[n:13][cH:14][c:15]2[N+:16](=[O:17])[O-:18])[CH2:6][CH2:7]1)[CH2:41][c:37]1[cH:36][c:35]([C:34]([O:33][CH3:32])=[O:43])[cH:40][cH:39][cH:38]1

Participants

6

Reactant 5

HCID 923Sodium ionHCID 6344DichloromethaneHCID 639145Methyl 3-formylbenzoateHCID 2724942TriacetoxyborohydrideHCID 16202211N4-(4-amino-cyclohexylmethyl)-5-nitro-N2-(2-trifluoromethoxy-benzyl)-pyrimidine-2,4-diamine

Product 1

HCID 598456853-[(4-{[5-Nitro-2-(2-trifluoromethoxy-benzylamino)-pyrimidin-4-ylamino]-methyl}-cyclohexylamino)-methyl]-benzoic acid methyl ester

Sources & evidence

ORD record
ord-fc0d4232edad4d81967665bdaa3521d0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

Loading…