methyl 2-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate

Systemtic Name: methyl 2-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(1-adamantylamino)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C23H27N5O4 MolecularWeight: 437.49158

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H27N5O4/c1-27(18-6-4-3-5-17(18)22(29)32-2)21-19(28(30)31)20(24-13-25-21)26-23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,13-16H,7-12H2,1-2H3,(H,24,25,26)