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

Systemtic Name: methyl 4-[[2-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylpropanoylamino]methyl]benzoate Openeye Name: methyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]methyl]benzoate CAS Name: 4-[[[2-[(4,6-diamino-2-pyrimidinyl)thio]-1-oxopropyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]methyl]benzoate Traditional Name: 4-[[2-[(4,6-diaminopyrimidin-2-yl)thio]propanoylamino]methyl]benzoic acid methyl ester Formula: C16H19N5O3S MolecularWeight: 361.41876

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=C(C=C1)C(=O)OC)SC2=NC(=CC(=N2)N)N

Isomeric SMILES

CC(C(=O)NCC1=CC=C(C=C1)C(=O)OC)SC2=NC(=CC(=N2)N)N

InChI

InChI=1S/C16H19N5O3S/c1-9(25-16-20-12(17)7-13(18)21-16)14(22)19-8-10-3-5-11(6-4-10)15(23)24-2/h3-7,9H,8H2,1-2H3,(H,19,22)(H4,17,18,20,21)