1-benzylpyrimidine-2,4,6(1H,3H,5H)-trione

Base Information

• Chemical Name: 1-benzylpyrimidine-2,4,6(1H,3H,5H)-trione
• CAS No.: 91360-95-1
• Molecular Formula: C11H10N2O3
• Molecular Weight: 218.212
• Hs Code.: 2933540000
• NSC Number: 109105
• DSSTox Substance ID: DTXSID50296395
• Nikkaji Number: J911.554D
• Wikidata: Q82036985
• ChEMBL ID: CHEMBL1875274
• Mol file: 91360-95-1.mol

Synonyms:91360-95-1;1-benzylpyrimidine-2,4,6(1H,3H,5H)-trione;1-Benzyl-pyrimidine-2,4,6-trione;1-benzyl-1,3-diazinane-2,4,6-trione;benzylpyrimidine-2,4,6(1h,3h,5h)-trione;MLS002704120;MFCD00104232;1-Benzylbarbituric acid;NSC109105;3-benzylpyrimidine-2,4,6(1H,3H)-trione;Maybridge4_003589;Oprea1_265639;SCHEMBL77739;CHEMBL1875274;BNYPOQLJBPNQOW-UHFFFAOYSA-;DTXSID50296395;HMS1531D03;CCG-47253;STK346848;AKOS000266960;NSC-109105;SB59590;1-Benzylhexahydropyrimidine-2,4,6-trione;SMR001347326;FT-0754523;1-Benzyl-2,4,6(1H,3H,5H)-pyrimidinetrione;EN300-216249;1-Benzyl-2,4,6(1H,3H,5H)-pyrimidinetrione #;SR-01000397203;1-Phenylmethylpyrimidine-2,4,6(1H,3H,5H)-trione;SR-01000397203-1;SR-01000397203-2;1-(phenylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione;Z56788758;F1912-0049;InChI=1/C11H10N2O3/c14-9-6-10(15)13(11(16)12-9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14,16)

Chemical Property of 1-benzylpyrimidine-2,4,6(1H,3H,5H)-trione

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 4.92±0.40(Predicted)
• Flash Point: °C
• PSA: 66.48000
• Density: 1.352g/cm³
• LogP: 0.92180
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 218.06914219
• Heavy Atom Count: 16
• Complexity: 321

Purity/Quality:

98%min ^*data from raw suppliers

1-Benzylpyrimidine-2,4,6(1H,3H,5H)-trione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2

Technology Process of 1-benzylpyrimidine-2,4,6(1H,3H,5H)-trione

There total 10 articles about 1-benzylpyrimidine-2,4,6(1H,3H,5H)-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: 85.0%

benzylurea (538-32-9) + diethyl malonate (105-53-3) → N-benzylbarbituric acid (91360-95-1)

Guidance literature:

With sodium methylate; In methanol; for 12h; Reflux;

DOI:10.1002/ejoc.201000592

Reference yield: 83.0%

1-Benzyl-6-methoxy-1H-pyrimidine-2,4-dione (147917-37-1) → N-benzylbarbituric acid (91360-95-1)

Guidance literature:

With hydrogenchloride; In ethanol; for 0.833333h; Heating;

Reference yield: 40.0%

hydrogen ethyl malonate (1071-46-1) + benzylurea (538-32-9) → N-benzylbarbituric acid (91360-95-1)

Guidance literature:

With hydrogenchloride; sodium methylate; In methanol; for 18h; Reflux;

upstream raw materials:

malonic acid

benzylurea

1-Benzyl-6-methoxy-1H-pyrimidine-2,4-dione

N-Benzyl-N'-(trimethylsilyl)carbodiimid

Downstream raw materials:

1-benzyl-5-benzylidene-pyrimidine-2,4,6-trione

1-benzyl-6-chloropyrimidine-2,4(1H,3H)-dione

3-benzyl-6-chloropyrimidine-2,4(1H,3H)-dione

1-benzyl-5-(2-hydroxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione