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

Systemtic Name: 2-[4-[(3S)-4-(butylcarbamoyl)-3-methyl-piperazin-1-yl]-6-chloranyl-pyrimidin-2-yl]sulfanylethanoic acid Openeye Name: 2-[4-[(3S)-4-(butylcarbamoyl)-3-methyl-piperazin-1-yl]-6-chloro-pyrimidin-2-yl]sulfanylacetic acid CAS Name: 2-[[4-[(3S)-4-[butylamino(oxo)methyl]-3-methyl-1-piperazinyl]-6-chloro-2-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[4-[(3S)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid Traditional Name: 2-[[4-[(3S)-4-(butylcarbamoyl)-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]acetic acid Formula: C16H24ClN5O3S MolecularWeight: 401.91146

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H24ClN5O3S/c1-3-4-5-18-16(25)22-7-6-21(9-11(22)2)13-8-12(17)19-15(20-13)26-10-14(23)24/h8,11H,3-7,9-10H2,1-2H3,(H,18,25)(H,23,24)/t11-/m0/s1