2-[2-oxidanylidene-2-[4-(phenylmethyl)piperidin-1-yl]ethyl]sulfanyl-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[2-oxidanylidene-2-[4-(phenylmethyl)piperidin-1-yl]ethyl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[2-(4-benzyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[2-(4-benzylpiperidino)-2-keto-ethyl]thio]-6-propyl-pyrimidin-4-olate Formula: C21H26N3O2S- MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC(=O)N2CCC(CC2)CC3=CC=CC=C3)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC(=O)N2CCC(CC2)CC3=CC=CC=C3)[O-]

InChI

InChI=1S/C21H27N3O2S/c1-2-6-18-14-19(25)23-21(22-18)27-15-20(26)24-11-9-17(10-12-24)13-16-7-4-3-5-8-16/h3-5,7-8,14,17H,2,6,9-13,15H2,1H3,(H,22,23,25)/p-1