3-[2-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylpropanoylamino]-4-chloranyl-benzoic acid

Systemtic Name: 3-[2-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylpropanoylamino]-4-chloranyl-benzoic acid Openeye Name: 4-chloro-3-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid CAS Name: 4-chloro-3-[[2-[(4,6-diamino-2-pyrimidinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[(4,6-diaminopyrimidin-2-yl)thio]propanoylamino]benzoic acid Formula: C14H14ClN5O3S MolecularWeight: 367.81066

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CC(=C1)C(=O)O)Cl)SC2=NC(=CC(=N2)N)N

Isomeric SMILES

CC(C(=O)NC1=C(C=CC(=C1)C(=O)O)Cl)SC2=NC(=CC(=N2)N)N

InChI

InChI=1S/C14H14ClN5O3S/c1-6(24-14-19-10(16)5-11(17)20-14)12(21)18-9-4-7(13(22)23)2-3-8(9)15/h2-6H,1H3,(H,18,21)(H,22,23)(H4,16,17,19,20)