4-Methylpyrimidine-5-carbonitrile

Base Information

• Chemical Name: 4-Methylpyrimidine-5-carbonitrile
• CAS No.: 1150633-16-1
• Molecular Formula: C₆H₅N₃
• Molecular Weight: 119.126
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID30595853
• Wikidata: Q82490948
• Mol file: 1150633-16-1.mol

Synonyms:1150633-16-1;4-Methylpyrimidine-5-carbonitrile;4-methyl-5-pyrimidinecarbonitrile;4-Methyl-pyrimidine-5-carbonitrile;4-Methyl-5-cyano-pyrimidine;5-Pyrimidinecarbonitrile, 4-methyl-;4-Methyl-5-cyanopyrimidine;SCHEMBL8154592;DTXSID30595853;AWB63316;MFCD19982748;AKOS022172323;SB30860;BS-19450;DB-263211;CS-0208710;4-Methyl-5-pyrimidinecarbonitrile, AldrichCPR;EN300-256618;F83031;Z1263714352

Chemical Property of 4-Methylpyrimidine-5-carbonitrile

Chemical Property:

• Boiling Point: 254.0±20.0 °C(Predicted)
• PKA: -0.79±0.16(Predicted)
• PSA: 49.57000
• Density: 1.16±0.1 g/cm3(Predicted)
• LogP: 0.65668
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 119.048347172
• Heavy Atom Count: 9
• Complexity: 135

Purity/Quality:

97% ^*data from raw suppliers

4-Methylpyrimidine-5-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=NC=C1C#N

Technology Process of 4-Methylpyrimidine-5-carbonitrile

There total 2 articles about 4-Methylpyrimidine-5-carbonitrile 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: 65.0%

3-Aminocrotononitrile (1118-61-2) + orthoformic acid triethyl ester (122-51-0) → 4-methyl-5-cyano-pyrimidine (1150633-16-1)

Guidance literature:

With ammonium acetate; zinc(II) chloride; In toluene; at 100 ℃; for 15h; Inert atmosphere;

DOI:10.1021/ol900382j

Reference yield: 35.0%

orthoformic acid triethyl ester (122-51-0) + 2-aminobut-2-enenitrile → 4-methyl-5-cyano-pyrimidine (1150633-16-1)

Guidance literature:

With ammonium acetate; zinc(II) chloride; In 5,5-dimethyl-1,3-cyclohexadiene; for 9h; Reflux;

DOI:10.1002/chem.201600308

Reference yield: 39.0%

4-methyl-5-cyano-pyrimidine (1150633-16-1) + 2,3,4-trimethoxybenzaldehyde (2103-57-3) → 6-amino-1-aza-11-(2,3,4-trimethoxyphenyl)-11,12-dihydropyrimido[5,4-c][1,9]phenanthroline

Guidance literature:

With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; potassium tert-butylate; at 20 ℃; for 3h;

DOI:10.1002/chem.201600308

upstream raw materials:

3-Aminocrotononitrile

orthoformic acid triethyl ester