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

Systemtic Name: 2-[4-chloranyl-6-[(3S)-3-methyl-4-pentanoyl-piperazin-1-yl]pyrimidin-2-yl]sulfanylethanoic acid Openeye Name: 2-[4-chloro-6-[(3S)-3-methyl-4-pentanoyl-piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid CAS Name: 2-[[4-chloro-6-[(3S)-3-methyl-4-(1-oxopentyl)-1-piperazinyl]-2-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[4-chloro-6-[(3S)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid Traditional Name: 2-[[4-chloro-6-[(3S)-3-methyl-4-valeryl-piperazino]pyrimidin-2-yl]thio]acetic acid Formula: C16H23ClN4O3S MolecularWeight: 386.89682

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H23ClN4O3S/c1-3-4-5-14(22)21-7-6-20(9-11(21)2)13-8-12(17)18-16(19-13)25-10-15(23)24/h8,11H,3-7,9-10H2,1-2H3,(H,23,24)/t11-/m0/s1