[4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate

Systemtic Name: [4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Openeye Name: [4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate CAS Name: 1-butanesulfonic acid IUPAC Name: [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Traditional Name: butane-1-sulfonic acid [4-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C21H23N3O3S2 MolecularWeight: 429.55562

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)OC1=CC=C(C=C1)NC2=NC(=NC(=C2)C3=CC=CC=C3)SC

Isomeric SMILES

CCCCS(=O)(=O)OC1=CC=C(C=C1)NC2=NC(=NC(=C2)C3=CC=CC=C3)SC

InChI

InChI=1S/C21H23N3O3S2/c1-3-4-14-29(25,26)27-18-12-10-17(11-13-18)22-20-15-19(23-21(24-20)28-2)16-8-6-5-7-9-16/h5-13,15H,3-4,14H2,1-2H3,(H,22,23,24)