4-[[4-[4-(4-oxidanylbutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 4-[[4-[4-(4-oxidanylbutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoic acid Openeye Name: 4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoic acid CAS Name: 4-[[4-[4-(4-hydroxybutylthio)phenyl]-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoic acid Traditional Name: 4-[[4-[4-(4-hydroxybutylthio)phenyl]pyrimidin-2-yl]amino]benzoic acid Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)O)SCCCCO

Isomeric SMILES

C1=CC(=CC=C1C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)O)SCCCCO

InChI

InChI=1S/C21H21N3O3S/c25-13-1-2-14-28-18-9-5-15(6-10-18)19-11-12-22-21(24-19)23-17-7-3-16(4-8-17)20(26)27/h3-12,25H,1-2,13-14H2,(H,26,27)(H,22,23,24)