2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone

Base Information

• Chemical Name: 2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone
• CAS No.: 95095-71-9
• Molecular Formula: C₅H₅F₃N₄O
• Molecular Weight: 194.116
• Hs Code.: 2933599090
• European Community (EC) Number: 671-560-7
• DSSTox Substance ID: DTXSID20363341
• Wikidata: Q82146999
• ChEMBL ID: CHEMBL1579797
• Mol file: 95095-71-9.mol

Synonyms:95095-71-9;2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone;2,3-Diamino-6-(trifluoromethyl)pyrimidin-4(3H)-one;2,3-diamino-6-(trifluoromethyl)pyrimidin-4-one;2,3-diamino-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one;2,3-diamino-6-(trifluoromethyl)-4-(3h)-pyrimidone;1,2-diamino-4-(trifluoromethyl)pyrimidin-6-(1h)-one;MLS000724270;CHEMBL1579797;SCHEMBL10833171;DTXSID20363341;HMS1613B20;HMS2629L05;MFCD00068010;AKOS000266366;SB55614;BP-10249;SMR000305864;CS-0206513;FT-0609509;8D-056;EN300-188790;A845182;J-506905;1,2-diamino-4-(trifluoromethyl)pyrimidin-6(1h)-one;4(3H)-Pyrimidinone,2,3-diamino-6-(trifluoromethyl)-

Chemical Property of 2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone

Chemical Property:

• Vapor Pressure: 0.0546mmHg at 25°C
• Melting Point: 226-228 °C
• Refractive Index: 1.578
• Boiling Point: 233.9 °C at 760 mmHg
• Flash Point: 95.2 °C
• PSA: 86.93000
• Density: 1.84 g/cm³
• LogP: 0.72050
• XLogP3: -1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 194.04154528
• Heavy Atom Count: 13
• Complexity: 305

Purity/Quality:

98%min ^*data from raw suppliers

2,3-Diamino-6-(trifluoromethyl)-4-(3H)-pyrimidone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(N=C(N(C1=O)N)N)C(F)(F)F

Technology Process of 2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone

There total 2 articles about 2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone 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: 45.0%

aminoguanidine bicarbonate (2582-30-1) + ethyl 4,4,4-trifluoroacetoacetate (372-31-6) → 2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone (95095-71-9)

Guidance literature:

In butan-1-ol; for 5h; Heating;

DOI:10.1002/jhet.5570210559

Reference yield:

→ 2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone (95095-71-9)

Guidance literature:

Reference yield: 59.0%

2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone (95095-71-9) + Triethyl orthoacetate (78-39-7) → 2-ethoxy-2,3-dihydro-2-methyl-5-(trifluoromethyl)-1,2,4-triazolo<1,5-a>pyrimidin-7(1H)-one (104690-36-0)

Guidance literature:

at 110 - 115 ℃; for 1h;

upstream raw materials:

aminoguanidine bicarbonate

ethyl 4,4,4-trifluoroacetoacetate

Downstream raw materials:

2-methyl-5-(trifluoromethyl)-1,2,4-triazolo<1,5-α>pyrimidin-7-ol

2,3-Diamino-5-bromo-6-(trifluoromethyl)-4(3H)-pyrimidinone

2-ethoxy-2,3-dihydro-2-methyl-5-(trifluoromethyl)-1,2,4-triazolo<1,5-a>pyrimidin-7(1H)-one

Refernces

• 1、 Hlavka,Bitha,Lin,Strohmeyer. "Synthesis and reactions of 2,3-diamino-4(3H)-pyrimidinones and 3-amino-2-hydrazino-4(3H)-pyrimidinones. I.". . p. 1537 - 1541. Retrieved 2007/10/02.