methyl 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C21H19N5O4 MolecularWeight: 405.40666

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])N3CCC4=CC=CC=C4C3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C21H19N5O4/c1-30-21(27)16-8-4-5-9-17(16)24-19-18(26(28)29)20(23-13-22-19)25-11-10-14-6-2-3-7-15(14)12-25/h2-9,13H,10-12H2,1H3,(H,22,23,24)