2-[[6-methyl-2-[[4-(methylcarbamoyl)phenyl]methylsulfanyl]pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 2-[[6-methyl-2-[[4-(methylcarbamoyl)phenyl]methylsulfanyl]pyrimidin-4-yl]amino]benzoic acid Openeye Name: 2-[[6-methyl-2-[[4-(methylcarbamoyl)phenyl]methylsulfanyl]pyrimidin-4-yl]amino]benzoic acid CAS Name: 2-[[6-methyl-2-[[4-(methylcarbamoyl)phenyl]methylthio]-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 2-[[6-methyl-2-[[4-(methylcarbamoyl)phenyl]methylsulfanyl]pyrimidin-4-yl]amino]benzoic acid Traditional Name: 2-[[6-methyl-2-[[4-(methylcarbamoyl)benzyl]thio]pyrimidin-4-yl]amino]benzoic acid Formula: C21H20N4O3S MolecularWeight: 408.4735

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)NC)NC3=CC=CC=C3C(=O)O

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)NC)NC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H20N4O3S/c1-13-11-18(24-17-6-4-3-5-16(17)20(27)28)25-21(23-13)29-12-14-7-9-15(10-8-14)19(26)22-2/h3-11H,12H2,1-2H3,(H,22,26)(H,27,28)(H,23,24,25)