[3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-butoxy-3-ethoxy-benzoate

Systemtic Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-butoxy-3-ethoxy-benzoate Openeye Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-butoxy-3-ethoxy-benzoate CAS Name: 4-butoxy-3-ethoxybenzoic acid [3-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-butoxy-3-ethoxybenzoate Traditional Name: 4-butoxy-3-ethoxy-benzoic acid [3-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C30H31N3O4S MolecularWeight: 529.64984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C4=CC=CC=C4)SC)OCC

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C4=CC=CC=C4)SC)OCC

InChI

InChI=1S/C30H31N3O4S/c1-4-6-17-36-26-16-15-22(18-27(26)35-5-2)29(34)37-24-14-10-13-23(19-24)31-28-20-25(32-30(33-28)38-3)21-11-8-7-9-12-21/h7-16,18-20H,4-6,17H2,1-3H3,(H,31,32,33)