methyl 2-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-4-phenyl-quinoline-3-carboxylate

Systemtic Name: methyl 2-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-4-phenyl-quinoline-3-carboxylate Openeye Name: methyl 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-phenyl-quinoline-3-carboxylate CAS Name: 2-[[(4,6-diamino-2-pyrimidinyl)thio]methyl]-4-phenyl-3-quinolinecarboxylic acid methyl ester IUPAC Name: methyl 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-phenylquinoline-3-carboxylate Traditional Name: 2-[[(4,6-diaminopyrimidin-2-yl)thio]methyl]-4-phenyl-quinoline-3-carboxylic acid methyl ester Formula: C22H19N5O2S MolecularWeight: 417.48356

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=CC=CC=C2N=C1CSC3=NC(=CC(=N3)N)N)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=CC=CC=C2N=C1CSC3=NC(=CC(=N3)N)N)C4=CC=CC=C4

InChI

InChI=1S/C22H19N5O2S/c1-29-21(28)20-16(12-30-22-26-17(23)11-18(24)27-22)25-15-10-6-5-9-14(15)19(20)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H4,23,24,26,27)