4,6-Dichloro-2,5-diphenylpyrimidine

Base Information

• Chemical Name: 4,6-Dichloro-2,5-diphenylpyrimidine
• CAS No.: 29133-99-1
• Molecular Formula: C16H10Cl2N2
• Molecular Weight: 301.175
• Hs Code.: 2933599090
• European Community (EC) Number: 624-303-8
• DSSTox Substance ID: DTXSID30399479
• Nikkaji Number: J820.358J
• Wikidata: Q72466082
• Mol file: 29133-99-1.mol

Synonyms:4,6-Dichloro-2,5-diphenylpyrimidine;29133-99-1;Pyrimidine, 4,6-dichloro-2,5-diphenyl-;C16H10Cl2N2;MFCD00209572;4,6-dichloro-2,5-diphenyl-pyrimidine;SCHEMBL3427195;DTXSID30399479;AMY25273;2,5-Diphenyl-4,6-dichloropyrimidine;AKOS009157066;SB57945;Pyrimidine,4,6-dichloro-2,5-diphenyl-;AC-27688;AS-19042;4,6-Dichloro-2,5-diphenylpyrimidine, 99%;CS-0020212;FT-0696658;A876521;J-017403;5-Ethyl-6-hydroxy-2-thioxo-1,2-dihydropyrimidine-4-carbaldehyde;InChI=1/C16H10Cl2N2/c17-14-13(11-7-3-1-4-8-11)15(18)20-16(19-14)12-9-5-2-6-10-12/h1-10

Chemical Property of 4,6-Dichloro-2,5-diphenylpyrimidine

Chemical Property:

• Vapor Pressure: 0.000399mmHg at 25°C
• Melting Point: 130-133 °C(lit.)
• Refractive Index: 1.624
• Boiling Point: 326.9 °C at 760 mmHg
• PKA: -4.98±0.39(Predicted)
• Flash Point: 181.4 °C
• PSA: 25.78000
• Density: 1.307 g/cm³
• LogP: 5.11740
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 300.0221037
• Heavy Atom Count: 20
• Complexity: 289

Purity/Quality:

98%,99%, ^*data from raw suppliers

4,6-Dichloro-2,5-diphenylpyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=C(N=C(N=C2Cl)C3=CC=CC=C3)Cl
• Uses: 4,6-Dichloro-2,5-diphenylpyrimidine has been used as a test compound in the systematic quantitative structure-retention relationship (QSRR) studies between experimental chromatographic retention data and molecular descriptors. It may be used as an electrophile in the synthesis of H-chelate containing 2-quinazolylacetonitrile derivatives by reacting with 2-cyanomethylquinazoline.

Technology Process of 4,6-Dichloro-2,5-diphenylpyrimidine

There total 3 articles about 4,6-Dichloro-2,5-diphenylpyrimidine 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: 73.0%

4,5,6-trichloro-2-phenyl-pyrimidine (1207-84-7) + phenylboronic acid (98-80-6) → 4,6-dichloro-2,5-diphenylpyrimidine (29133-99-1)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In tetrahydrofuran; at 65 ℃; for 18h;

Reference yield:

phenylboronic acid (98-80-6) → 4,6-dichloro-2,5-diphenylpyrimidine (29133-99-1)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / tetrahydrofuran / 18 h / 65 °C

2: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / tetrahydrofuran / 18 h / 65 °C

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In tetrahydrofuran;

Reference yield:

→ 4,6-dichloro-2,5-diphenylpyrimidine (29133-99-1)

Guidance literature:

Acetamidderivat 27 a, N,N-Dimethylbenzamid, POCl3;

upstream raw materials:

4,5,6-trichloro-2-phenyl-pyrimidine

phenylboronic acid

Downstream raw materials:

4-[(R)-(6-Chloro-2,5-diphenyl-pyrimidin-4-yloxy)-((2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methyl]-6-triisopropylsilanyloxy-quinoline

6-chloro-N-[4-(2-nitro-1H-imidazol-1-yl)butyl]-2,5-diphenylpyrimidin-4-amine hydrochloride

Refernces