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

Systemtic Name: methyl 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(1-adamantylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C22H25N5O4 MolecularWeight: 423.465

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N5O4/c1-31-21(28)16-2-4-17(5-3-16)25-19-18(27(29)30)20(24-12-23-19)26-22-9-13-6-14(10-22)8-15(7-13)11-22/h2-5,12-15H,6-11H2,1H3,(H2,23,24,25,26)