4-[[6-[(2-methylquinolin-8-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[(2-methylquinolin-8-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[(2-methyl-8-quinolyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[(2-methyl-8-quinolinyl)amino]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[(2-methylquinolin-8-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[(2-methyl-8-quinolyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C21H16N6O4 MolecularWeight: 416.38954

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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