5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione; 1,3,7-trimethylpurine-2,6-dione CAS Name: 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 5-ethyl-5-phenyl-barbituric acid Formula: C20H22N6O5 MolecularWeight: 426.42588

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C12H12N2O3.C8H10N4O2/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3-7H,2H2,1H3,(H2,13,14,15,16,17);4H,1-3H3