4-Methyl-3-(3-pyrimidin-4-yl-pyridin-2-ylamino)-benzoic acid

Base Information

• Chemical Name: 4-Methyl-3-(3-pyrimidin-4-yl-pyridin-2-ylamino)-benzoic acid
• CAS No.: 870221-16-2
• Molecular Formula: C17H14N4O2
• Molecular Weight: 306.324
• DSSTox Substance ID: DTXSID801180746

Synonyms:870221-16-2;SCHEMBL1264543;ZUUFSYFYFQUKBE-UHFFFAOYSA-N;DTXSID801180746;4-Methyl-3-(3-pyrimidin-4-yl-pyridin-2-ylamino)-benzoic acid;4-Methyl-3-[[3-(4-pyrimidinyl)-2-pyridinyl]amino]benzoic acid

Chemical Property of 4-Methyl-3-(3-pyrimidin-4-yl-pyridin-2-ylamino)-benzoic acid

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 306.11167570
• Heavy Atom Count: 23
• Complexity: 406

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)O)NC2=C(C=CC=N2)C3=NC=NC=C3

Technology Process of 4-Methyl-3-(3-pyrimidin-4-yl-pyridin-2-ylamino)-benzoic acid

There total 3 articles about 4-Methyl-3-(3-pyrimidin-4-yl-pyridin-2-ylamino)-benzoic acid 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: 71.0%

4-(2-chloropyridin-3-yl)pyrimidine (870221-17-3) + 3-amino-p-toluic acid (2458-12-0) → 4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzoic acid (870221-16-2)

Guidance literature:

With triethylamine triflouroacetate; In dimethyl sulfoxide; at 95 ℃; for 65h;

DOI:10.1021/jm061107l

Reference yield:

1-(2-chloropyridin-3-yl)-3-dimethylaminopropenone (166196-84-5) → 4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzoic acid (870221-16-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: NaOMe / methanol / 0.17 h

1.2: 83 percent / methanol / 40 - 48 °C

2.1: 71 percent / Et₃N*TFA / dimethylsulfoxide / 65 h / 95 °C

With sodium methylate; triethylamine triflouroacetate; In methanol; dimethyl sulfoxide;

DOI:10.1021/jm061107l

Reference yield:

3-acetyl-2-chloropyridine (55676-21-6) → 4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzoic acid (870221-16-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 56 percent / 1.5 h / 85 °C

2.1: NaOMe / methanol / 0.17 h

2.2: 83 percent / methanol / 40 - 48 °C

3.1: 71 percent / Et₃N*TFA / dimethylsulfoxide / 65 h / 95 °C

With sodium methylate; triethylamine triflouroacetate; In methanol; dimethyl sulfoxide;

DOI:10.1021/jm061107l

upstream raw materials:

4-(2-chloropyridin-3-yl)pyrimidine

3-amino-p-toluic acid

1-(2-chloropyridin-3-yl)-3-dimethylaminopropenone

3-acetyl-2-chloropyridine

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