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

Systemtic Name: methyl 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C22H21N5O4 MolecularWeight: 419.43324

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])N3CCC4=CC=CC=C4C3

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C22H21N5O4/c1-25(18-10-6-5-9-17(18)22(28)31-2)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,11-13H2,1-2H3