[3-[(6-phenylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate

Systemtic Name: [3-[(6-phenylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Openeye Name: [3-[(6-phenylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate CAS Name: 1-butanesulfonic acid IUPAC Name: [3-[(6-phenylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Traditional Name: butane-1-sulfonic acid [3-[(6-phenylpyrimidin-4-yl)amino]phenyl] ester Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3S/c1-2-3-12-27(24,25)26-18-11-7-10-17(13-18)23-20-14-19(21-15-22-20)16-8-5-4-6-9-16/h4-11,13-15H,2-3,12H2,1H3,(H,21,22,23)