ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate

Systemtic Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate Openeye Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(p-tolylsulfanylmethyl)pyrimidine-5-carboxylate CAS Name: 2-(1,3-benzoxazol-2-ylamino)-4-[[(4-methylphenyl)thio]methyl]-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate Traditional Name: 2-(1,3-benzoxazol-2-ylamino)-4-[(p-tolylthio)methyl]pyrimidine-5-carboxylic acid ethyl ester Formula: C22H20N4O3S MolecularWeight: 420.4842

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1CSC2=CC=C(C=C2)C)NC3=NC4=CC=CC=C4O3

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1CSC2=CC=C(C=C2)C)NC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C22H20N4O3S/c1-3-28-20(27)16-12-23-21(26-22-25-17-6-4-5-7-19(17)29-22)24-18(16)13-30-15-10-8-14(2)9-11-15/h4-12H,3,13H2,1-2H3,(H,23,24,25,26)