2-[4-chloranyl-6-[(3S)-3-methyl-4-(phenylcarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanoate

Systemtic Name: 2-[4-chloranyl-6-[(3S)-3-methyl-4-(phenylcarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanoate Openeye Name: 2-[4-[(3S)-4-benzoyl-3-methyl-piperazin-1-yl]-6-chloro-pyrimidin-2-yl]sulfanylacetate CAS Name: 2-[[4-[(3S)-4-benzoyl-3-methyl-1-piperazinyl]-6-chloro-2-pyrimidinyl]thio]acetate IUPAC Name: 2-[4-[(3S)-4-benzoyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetate Traditional Name: 2-[[4-[(3S)-4-benzoyl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]acetate Formula: C18H18ClN4O3S- MolecularWeight: 405.87852

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C2=CC=CC=C2)C3=CC(=NC(=N3)SCC(=O)[O-])Cl

Isomeric SMILES

C[C@H]1CN(CCN1C(=O)C2=CC=CC=C2)C3=CC(=NC(=N3)SCC(=O)[O-])Cl

InChI

InChI=1S/C18H19ClN4O3S/c1-12-10-22(7-8-23(12)17(26)13-5-3-2-4-6-13)15-9-14(19)20-18(21-15)27-11-16(24)25/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)/p-1/t12-/m0/s1