3-[[4-(diethylamino)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 3-[[4-(diethylamino)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 3-[[4-(diethylamino)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-(diethylamino)-6-phenyl-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-(diethylamino)-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoate Formula: C22H22N3O2S- MolecularWeight: 392.49398

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=NC(=NC(=C1)C2=CC=CC=C2)SCC3=CC=CC(=C3)C(=O)[O-]

Isomeric SMILES

CCN(CC)C1=NC(=NC(=C1)C2=CC=CC=C2)SCC3=CC=CC(=C3)C(=O)[O-]

InChI

InChI=1S/C22H23N3O2S/c1-3-25(4-2)20-14-19(17-10-6-5-7-11-17)23-22(24-20)28-15-16-9-8-12-18(13-16)21(26)27/h5-14H,3-4,15H2,1-2H3,(H,26,27)/p-1