2-[4-chloranyl-6-[(3S)-4-hexanoyl-3-methyl-piperazin-1-yl]pyrimidin-2-yl]sulfanylethanoic acid

Systemtic Name: 2-[4-chloranyl-6-[(3S)-4-hexanoyl-3-methyl-piperazin-1-yl]pyrimidin-2-yl]sulfanylethanoic acid Openeye Name: 2-[4-chloro-6-[(3S)-4-hexanoyl-3-methyl-piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid CAS Name: 2-[[4-chloro-6-[(3S)-3-methyl-4-(1-oxohexyl)-1-piperazinyl]-2-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[4-chloro-6-[(3S)-4-hexanoyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid Traditional Name: 2-[[4-[(3S)-4-caproyl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]acetic acid Formula: C17H25ClN4O3S MolecularWeight: 400.9234

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)O)Cl

Isomeric SMILES

CCCCCC(=O)N1CCN(C[C@@H]1C)C2=CC(=NC(=N2)SCC(=O)O)Cl

InChI

InChI=1S/C17H25ClN4O3S/c1-3-4-5-6-15(23)22-8-7-21(10-12(22)2)14-9-13(18)19-17(20-14)26-11-16(24)25/h9,12H,3-8,10-11H2,1-2H3,(H,24,25)/t12-/m0/s1