4-[(4-propan-2-yl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: 4-[(4-propan-2-yl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: 4-[(4-isopropyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 4-[[[4-propan-2-yl-6-(1-pyrrolidinyl)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 4-[(4-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(4-isopropyl-6-pyrrolidino-pyrimidin-2-yl)thio]methyl]benzoate Formula: C19H22N3O2S- MolecularWeight: 356.46188

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)[O-])N3CCCC3

Isomeric SMILES

CC(C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)[O-])N3CCCC3

InChI

InChI=1S/C19H23N3O2S/c1-13(2)16-11-17(22-9-3-4-10-22)21-19(20-16)25-12-14-5-7-15(8-6-14)18(23)24/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,23,24)/p-1