2-[4-chloranyl-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid

Systemtic Name: 2-[4-chloranyl-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid Openeye Name: 2-[4-chloro-6-(6-quinolylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid CAS Name: 2-[[4-chloro-6-(6-quinolinylmethylamino)-2-pyrimidinyl]thio]octanoic acid IUPAC Name: 2-[4-chloro-6-(quinolin-6-ylmethylamino)pyrimidin-2-yl]sulfanyloctanoic acid Traditional Name: 2-[[4-chloro-6-(6-quinolylmethylamino)pyrimidin-2-yl]thio]caprylic acid Formula: C22H25ClN4O2S MolecularWeight: 444.9775

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NCC2=CC3=C(C=C2)N=CC=C3

Isomeric SMILES

CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NCC2=CC3=C(C=C2)N=CC=C3

InChI

InChI=1S/C22H25ClN4O2S/c1-2-3-4-5-8-18(21(28)29)30-22-26-19(23)13-20(27-22)25-14-15-9-10-17-16(12-15)7-6-11-24-17/h6-7,9-13,18H,2-5,8,14H2,1H3,(H,28,29)(H,25,26,27)