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

Systemtic Name: methyl 4-[[2-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[(4,6-diamino-2-pyrimidinyl)thio]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(4,6-diaminopyrimidin-2-yl)thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C15H17N5O3S MolecularWeight: 347.39218

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H17N5O3S/c1-23-14(22)10-4-2-9(3-5-10)7-18-13(21)8-24-15-19-11(16)6-12(17)20-15/h2-6H,7-8H2,1H3,(H,18,21)(H4,16,17,19,20)