(4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)methyl (5S,7R)-3-bromanyladamantane-1-carboxylate

Systemtic Name: (4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)methyl (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl ester IUPAC Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid (4-amino-6-anilino-s-triazin-2-yl)methyl ester Formula: C21H24BrN5O2 MolecularWeight: 458.35156

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)Br)C(=O)OCC4=NC(=NC(=N4)NC5=CC=CC=C5)N

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)Br)C(=O)OCC4=NC(=NC(=N4)NC5=CC=CC=C5)N

InChI

InChI=1S/C21H24BrN5O2/c22-21-9-13-6-14(10-21)8-20(7-13,12-21)17(28)29-11-16-25-18(23)27-19(26-16)24-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H3,23,24,25,26,27)/t13-,14+,20?,21?