4-(6-Acetyl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-D]pyrimidin-5-YL)benzonitrile

Base Information

• Chemical Name: 4-(6-Acetyl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-D]pyrimidin-5-YL)benzonitrile
• CAS No.: 838845-73-1
• Molecular Formula: C₁₉H₁₈N₄O₃
• Molecular Weight: 350.377
• DSSTox Substance ID: DTXSID50466713
• Nikkaji Number: J2.125.288C
• Mol file: 838845-73-1.mol

Synonyms:838845-73-1;4-(6-ACETYL-1,3,7-TRIMETHYL-2,4-DIOXO-1,2,3,4,5,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-5-YL)BENZONITRILE;CTK5F1365;BENZONITRILE,4-(6-ACETYL-1,2,3,4,5,8-HEXAHYDRO-1,3,7-TRIMETHYL-2,4-DIOXOPYRIDO[2,3-D]PYRIMIDIN-5-YL)-;DTXSID50466713

Chemical Property of 4-(6-Acetyl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-D]pyrimidin-5-YL)benzonitrile

Chemical Property:

• PSA: 96.89000
• LogP: 1.51408
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 350.13789045
• Heavy Atom Count: 26
• Complexity: 793

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

4-(6-ACETYL-1,3,7-TRIMETHYL-2,4-DIOXO-1,2,3,4,5,8-HEXAHYDROPYRIDO-[2,3-D]-PYRIMIDIN-5-YL)BENZONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(C2=C(N1)N(C(=O)N(C2=O)C)C)C3=CC=C(C=C3)C#N)C(=O)C

Technology Process of 4-(6-Acetyl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-D]pyrimidin-5-YL)benzonitrile

There total 2 articles about 4-(6-Acetyl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-D]pyrimidin-5-YL)benzonitrile 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: 92.0%

6-Amino-1,3-dimethylbarbituric acid (6642-31-5) + 4-cyanobenzaldehyde (105-07-7) + acetylacetone (123-54-6,81235-32-7) → 4-(6-acetyl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydro-pyrido[2,3-d]pyrimidin-5-yl)-benzonitrile (838845-73-1)

Guidance literature:

With acetic acid; at 110 ℃; for 8h;

DOI:10.1081/SCC-200043171

Reference yield: 28.0%

6-Amino-1,3-dimethylbarbituric acid (6642-31-5) + 4-cyanobenzaldehyde (105-07-7) + acetylacetone (123-54-6,81235-32-7) → 4-(6-acetyl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydro-pyrido[2,3-d]pyrimidin-5-yl)-benzonitrile (838845-73-1) + 4-(6-acetyl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,-tetrahydro-pyrido[2,3-d]pyrimidin-5-yl)-benzonitrile + 6-acetyl-1,3,7-trimethylpyrido<2,3-d>pyrimidine-2,4(1H,3H)-dione (99319-17-2)

Guidance literature:

With acetic acid; at 110 ℃; for 48h;

DOI:10.1081/SCC-200043171

upstream raw materials:

6-Amino-1,3-dimethylbarbituric acid

4-cyanobenzaldehyde

acetylacetone