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

Systemtic Name: 2-methylpropyl 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(1-adamantylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C25H31N5O4 MolecularWeight: 465.54474

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C25H31N5O4/c1-15(2)13-34-24(31)19-3-5-20(6-4-19)28-22-21(30(32)33)23(27-14-26-22)29-25-10-16-7-17(11-25)9-18(8-16)12-25/h3-6,14-18H,7-13H2,1-2H3,(H2,26,27,28,29)