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

Systemtic Name: ethyl 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C22H21N5O4 MolecularWeight: 419.43324

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N5O4/c1-2-31-22(28)17-9-5-6-10-18(17)25-20-19(27(29)30)21(24-14-23-20)26-12-11-15-7-3-4-8-16(15)13-26/h3-10,14H,2,11-13H2,1H3,(H,23,24,25)