1-Propyl-1,3-diazinane-2,4,6-trione

Base Information

• Chemical Name: 1-Propyl-1,3-diazinane-2,4,6-trione
• CAS No.: 5496-93-5
• Molecular Formula: C₇H₁₀N₂O₃
• Molecular Weight: 170.168
• NSC Number: 142569
• DSSTox Substance ID: DTXSID50301352
• Nikkaji Number: J1.844.137C
• Wikidata: Q82045131
• Mol file: 5496-93-5.mol

Synonyms:1-propyl-1,3-diazinane-2,4,6-trione;5496-93-5;1-propylpyrimidine-2,4,6(1h,3h,5h)-trione;1-Propylbarbituric acid;NSC142569;SCHEMBL3294487;XWOHLFXRXDBIHA-UHFFFAOYSA-;DTXSID50301352;XWOHLFXRXDBIHA-UHFFFAOYSA-N;AKOS000266958;NSC-142569;EN300-24203017;InChI=1/C7H10N2O3/c1-2-3-9-6(11)4-5(10)8-7(9)12/h2-4H2,1H3,(H,8,10,12)

Chemical Property of 1-Propyl-1,3-diazinane-2,4,6-trione

Chemical Property:

• Melting Point: 105-106 °C
• PKA: 5.14±0.40(Predicted)
• PSA: 66.48000
• Density: 1.241g/cm³
• LogP: 0.13160
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 170.06914219
• Heavy Atom Count: 12
• Complexity: 237

Purity/Quality:

99% ^*data from raw suppliers

1-propyl-1,3-diazinane-2,4,6-trione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCN1C(=O)CC(=O)NC1=O

Technology Process of 1-Propyl-1,3-diazinane-2,4,6-trione

There total 2 articles about 1-Propyl-1,3-diazinane-2,4,6-trione 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: 76.0%

n-propylurea (627-06-5) + malonic acid (141-82-2) → 1-propylpyrimidine-2,4,6(1H,3H,5H)-trione (5496-93-5)

Guidance literature:

With acetic anhydride; acetic acid; at 70 - 90 ℃; for 3h;

Reference yield: 64.0%

n-propylurea (627-06-5) + diethyl malonate (105-53-3) → 1-propylpyrimidine-2,4,6(1H,3H,5H)-trione (5496-93-5)

Guidance literature:

With sodium ethanolate; for 5h; Heating / reflux;

Reference yield: 87.0%

2-(N-morpholinyl)-5-nitrobenzaldehyde (30742-62-2) + 1-propylpyrimidine-2,4,6(1H,3H,5H)-trione (5496-93-5) → 1-n-propyl-5-[1-(2-morpholino-5-nitrophenyl)methylidene]hexahydro-2,4,6-pyrimidinetrione

Guidance literature:

2-(N-morpholinyl)-5-nitrobenzaldehyde; 1-propylpyrimidine-2,4,6(1H,3H,5H)-trione; In ethanol; water; at 50 ℃; for 0.166667h;

In ethanol; water; at 20 ℃; for 12h;

DOI:10.1021/cg500570u

upstream raw materials:

n-propylurea

malonic acid

diethyl malonate

Downstream raw materials:

3-propyl-6-(benzylamino)uracil

8-phenyl-3-propylxanthine

3-propyl-8-phenylxanthine

3-propyl-5-nitroso-6-(benzylamino)uracil

Refernces

• 1、 -. "PYRIMIDINEDIONE COMPOUNDS AGAINST CARDIAC CONDITIONS". Paragraph 0122-0123. . Retrieved 2015/01/07.
• 2、 -. "Pyrimido[5,4-e][1,2,4]triazine-5,7-diones, processes for preparing them and their use". Page 10. . Retrieved 2008/06/13.