ethyl 3-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 3-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[6-(1-adamantylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C23H27N5O4 MolecularWeight: 437.49158

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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