N6-(1,3-benzodioxol-5-yl)-N4-(2-methylquinolin-8-yl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N6-(1,3-benzodioxol-5-yl)-N4-(2-methylquinolin-8-yl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N6-(1,3-benzodioxol-5-yl)-N4-(2-methyl-8-quinolyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N6-(1,3-benzodioxol-5-yl)-N4-(2-methyl-8-quinolinyl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzodioxol-5-yl-[6-[(2-methyl-8-quinolyl)amino]-5-nitro-pyrimidin-4-yl]amine Formula: C21H16N6O4 MolecularWeight: 416.38954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=CC=C2NC3=NC=NC(=C3[N+](=O)[O-])NC4=CC5=C(C=C4)OCO5)C=C1

Isomeric SMILES

CC1=NC2=C(C=CC=C2NC3=NC=NC(=C3[N+](=O)[O-])NC4=CC5=C(C=C4)OCO5)C=C1

InChI

InChI=1S/C21H16N6O4/c1-12-5-6-13-3-2-4-15(18(13)24-12)26-21-19(27(28)29)20(22-10-23-21)25-14-7-8-16-17(9-14)31-11-30-16/h2-10H,11H2,1H3,(H2,22,23,25,26)