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

Systemtic Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Openeye Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate CAS Name: 1-butanesulfonic acid IUPAC Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Traditional Name: butane-1-sulfonic acid [4-[(6-methylpyrimidin-4-yl)amino]phenyl] ester Formula: C15H19N3O3S MolecularWeight: 321.39466

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H19N3O3S/c1-3-4-9-22(19,20)21-14-7-5-13(6-8-14)18-15-10-12(2)16-11-17-15/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,17,18)