5-Pyrimidinecarboxamide, hexahydro-2,4,6-trioxo-N-phenyl-

Base Information

• Chemical Name: 5-Pyrimidinecarboxamide, hexahydro-2,4,6-trioxo-N-phenyl-
• CAS No.: 7626-02-0
• Deprecated CAS: 65272-11-9
• Molecular Formula: C11H9N3O4
• Molecular Weight: 247.2069
• NSC Number: 366236
• DSSTox Substance ID: DTXSID50997592
• Nikkaji Number: J1.457.581B,J437.569F
• Wikidata: Q82989781
• ChEMBL ID: CHEMBL2164432,CHEMBL2362597
• Mol file: 7626-02-0.mol

Synonyms:NSC366236;5-Pyrimidinecarboxamide, hexahydro-2,4,6-trioxo-N-phenyl-;7626-02-0;UPDDI-00294852;NSC 366236;BRN 0809773;2,4,6-Trioxohexahydro-5-pyrimidinecarboxanilide;CC-PMLSC-PW-kmc1025;MLS000541789;cid_100782;CHEMBL2164432;CHEMBL2362597;SCHEMBL10926831;BDBM46100;6-hydroxy-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide;DTXSID50997592;HMS2211H20;HMS3332H09;5-Pyrimidinecarboxanilide, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-;ZINC 1586033;AKOS015952824;US9428466, 2-oxo-desthiomerbarone;NSC-366236;NCGC00247368-01;SMR000472445;5-Pyrimidinecarboxamide,4,6-trioxo-N-phenyl-;5-25-08-00371 (Beilstein Handbook Reference);2,4,6-Trihydroxy-N-phenyl-5-pyrimidinecarboxamide;2,4,6-trihydroxy-N-phenyl-pyrimidine-5-carboxamide;6-hydroxy-2,4-diketo-N-phenyl-1H-pyrimidine-5-carboxamide;4,6-Dihydroxy-2-oxo-N-phenyl-1,2-dihydropyrimidine-5-carboxamide;6-oxidanyl-2,4-bis(oxidanylidene)-N-phenyl-1H-pyrimidine-5-carboxamide

Chemical Property of 5-Pyrimidinecarboxamide, hexahydro-2,4,6-trioxo-N-phenyl-

Chemical Property:

• Density: 1.58g/cm³
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 247.05930578
• Heavy Atom Count: 18
• Complexity: 424

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=O)C2=C(NC(=O)NC2=O)O

Technology Process of 5-Pyrimidinecarboxamide, hexahydro-2,4,6-trioxo-N-phenyl-

There total 3 articles about 5-Pyrimidinecarboxamide, hexahydro-2,4,6-trioxo-N-phenyl- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

BARBITURIC ACID (67-52-7,944357-77-1) + phenyl N-phenylcarbamate (4930-03-4) → 2,4,6-trioxo-hexahydro-pyrimidine-5-carboxylic acid anilide (7626-02-0)

Guidance literature:

With triethylamine; In dimethyl sulfoxide; for 3h; Reflux;

DOI:10.1016/j.bmc.2016.09.074

Reference yield: 75.0%

BARBITURIC ACID (67-52-7,944357-77-1) + phenyl isocyanate (103-71-9) → 2,4,6-trioxo-hexahydro-pyrimidine-5-carboxylic acid anilide (7626-02-0)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 20 ℃; for 1.5h;

DOI:10.1021/jo000293e

Reference yield:

→ 2,4,6-trioxo-hexahydro-pyrimidine-5-carboxylic acid anilide (7626-02-0)

Guidance literature:

Barbitursaeure, Phenylisocyanat, Py.;

upstream raw materials:

BARBITURIC ACID

phenyl isocyanate

phenyl N-phenylcarbamate