methyl 2-[[4-chloranyl-2-methylsulfanyl-6-[(phenylmethyl)amino]pyrimidin-5-yl]carbonylamino]benzoate

Systemtic Name: methyl 2-[[4-chloranyl-2-methylsulfanyl-6-[(phenylmethyl)amino]pyrimidin-5-yl]carbonylamino]benzoate Openeye Name: methyl 2-[[4-(benzylamino)-6-chloro-2-methylsulfanyl-pyrimidine-5-carbonyl]amino]benzoate CAS Name: 2-[[[4-chloro-2-(methylthio)-6-[(phenylmethyl)amino]-5-pyrimidinyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carbonyl]amino]benzoate Traditional Name: 2-[[4-(benzylamino)-6-chloro-2-(methylthio)pyrimidine-5-carbonyl]amino]benzoic acid methyl ester Formula: C21H19ClN4O3S MolecularWeight: 442.91856

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C2=C(N=C(N=C2Cl)SC)NCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C2=C(N=C(N=C2Cl)SC)NCC3=CC=CC=C3

InChI

InChI=1S/C21H19ClN4O3S/c1-29-20(28)14-10-6-7-11-15(14)24-19(27)16-17(22)25-21(30-2)26-18(16)23-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,24,27)(H,23,25,26)