2-[4-chloranyl-6-[(2-methoxy-5-methyl-4-phenyl-phenyl)amino]pyrimidin-2-yl]sulfanyloctanoic acid

Systemtic Name: 2-[4-chloranyl-6-[(2-methoxy-5-methyl-4-phenyl-phenyl)amino]pyrimidin-2-yl]sulfanyloctanoic acid Openeye Name: 2-[4-chloro-6-(2-methoxy-5-methyl-4-phenyl-anilino)pyrimidin-2-yl]sulfanyloctanoic acid CAS Name: 2-[[4-chloro-6-(2-methoxy-5-methyl-4-phenylanilino)-2-pyrimidinyl]thio]octanoic acid IUPAC Name: 2-[4-chloro-6-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid Traditional Name: 2-[[4-chloro-6-(2-methoxy-5-methyl-4-phenyl-anilino)pyrimidin-2-yl]thio]caprylic acid Formula: C26H30ClN3O3S MolecularWeight: 500.0527

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=C(C=C(C(=C2)C)C3=CC=CC=C3)OC

Isomeric SMILES

CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=C(C=C(C(=C2)C)C3=CC=CC=C3)OC

InChI

InChI=1S/C26H30ClN3O3S/c1-4-5-6-10-13-22(25(31)32)34-26-29-23(27)16-24(30-26)28-20-14-17(2)19(15-21(20)33-3)18-11-8-7-9-12-18/h7-9,11-12,14-16,22H,4-6,10,13H2,1-3H3,(H,31,32)(H,28,29,30)