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

Systemtic Name: methyl 3-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 3-[[(4,6-diamino-2-pyrimidinyl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(4,6-diaminopyrimidin-2-yl)thio]methyl]benzoic acid methyl ester Formula: C13H14N4O2S MolecularWeight: 290.34086

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CSC2=NC(=CC(=N2)N)N

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CSC2=NC(=CC(=N2)N)N

InChI

InChI=1S/C13H14N4O2S/c1-19-12(18)9-4-2-3-8(5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)