1,3-Dibenzyl-5-nitrohexahydropyrimidine

Base Information

• Chemical Name: 1,3-Dibenzyl-5-nitrohexahydropyrimidine
• CAS No.: 4065-01-4
• Molecular Formula: C18H21N3O2
• Molecular Weight: 311.384
• DSSTox Substance ID: DTXSID50510482
• Wikidata: Q82368800
• Mol file: 4065-01-4.mol

Synonyms:1,3-Dibenzyl-5-nitrohexahydropyrimidine;4065-01-4;DTXSID50510482

Chemical Property of 1,3-Dibenzyl-5-nitrohexahydropyrimidine

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 311.16337692
• Heavy Atom Count: 23
• Complexity: 345

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CN(CN1CC2=CC=CC=C2)CC3=CC=CC=C3)[N+](=O)[O-]

Technology Process of 1,3-Dibenzyl-5-nitrohexahydropyrimidine

There total 2 articles about 1,3-Dibenzyl-5-nitrohexahydropyrimidine 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:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-nitropropane-1,3-diol (1794-90-7) + benzylamine (100-46-9) → 1,3-dibenzyl-5-nitro-hexahydro-pyrimidine (4065-01-4) + (1,3-dibenzyl-5-nitro-hexahydro-pyrimidin-5-yl)-methanol (65478-97-9)

Guidance literature:

With water;

Reference yield:

→ 1,3-dibenzyl-5-nitro-hexahydro-pyrimidine (4065-01-4)

Guidance literature:

Aus 1,3-Dibenzyl-5-nitro-1,2,3,4-tetrahydropyrimidin 2b und NaBH4;

Reference yield: 53.4%

1,3-dibenzyl-5-nitro-hexahydro-pyrimidine (4065-01-4) + allyl alcohol (107-18-6) → 5-Allyl-1,3-dibenzyl-5-nitro-hexahydro-pyrimidine (83307-66-8)

Guidance literature:

With sodium methylate; ethyl acetate; bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine; In methanol; at 65 ℃; for 14h;

DOI:10.1016/0040-4020(82)85120-X

upstream raw materials:

formaldehyd

2-nitropropane-1,3-diol

benzylamine

Downstream raw materials:

5-Allyl-1,3-dibenzyl-5-nitro-hexahydro-pyrimidine