3-Allylpyrimidine-2,4(1H,3H)-dione

Base Information

• Chemical Name: 3-Allylpyrimidine-2,4(1H,3H)-dione
• CAS No.: 16317-78-5
• Molecular Formula: C7H8N2O2
• Molecular Weight: 152.15100
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00472743
• Nikkaji Number: J877.245B
• Mol file: 16317-78-5.mol

Synonyms:3-ALLYLPYRIMIDINE-2,4(1H,3H)-DIONE;16317-78-5;3-prop-2-enyl-1H-pyrimidine-2,4-dione;SCHEMBL128380;DTXSID00472743;AKOS006324598

Chemical Property of 3-Allylpyrimidine-2,4(1H,3H)-dione

Chemical Property:

• PKA: 9.75±0.10(Predicted)
• PSA: 55.12000
• Density: 1.179±0.06 g/cm3(Predicted)
• LogP: 0.13490
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.058577502
• Heavy Atom Count: 11
• Complexity: 233

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCN1C(=O)C=CNC1=O

Technology Process of 3-Allylpyrimidine-2,4(1H,3H)-dione

There total 3 articles about 3-Allylpyrimidine-2,4(1H,3H)-dione 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: 54.0%

allyl bromide (106-95-6) + tert-butyl 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxylate (402848-96-8) → 3-Allyluracil (16317-78-5) + 3-allyl-2,4-dioxo-3,4-dihydro-2H-pyrimidine-1-carboxylic acid tert-butyl ester

Guidance literature:

tert-butyl 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxylate; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.5h;

allyl bromide; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 2h;

DOI:10.1081/SCC-100108223

Reference yield: 2.0%

allyl bromide (106-95-6) + uracil (66-22-8,144104-68-7,18324-22-6,27072-01-1,2920-92-5,51953-19-6) → 1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione (25855-26-9) + N-1,N-3-diallylated uracil (6892-10-0) + 3-Allyluracil (16317-78-5)

Guidance literature:

In sodium hydroxide; acetone;

DOI:10.1248/cpb.35.4928

Reference yield:

→ 3-Allyluracil (16317-78-5)

Guidance literature:

1-Tetrahydropyranderivat IIc, HCl;

upstream raw materials:

allyl bromide

uracil

tert-butyl 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxylate

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