N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

Base Information

• Chemical Name: N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
• CAS No.: 853220-52-7
• Molecular Formula: C₁₉H₁₈N₄O₃
• Molecular Weight: 350.377
• DSSTox Substance ID: DTXSID401339563
• Nikkaji Number: J2.176.353E
• Wikidata: Q27216172
• ChEMBL ID: CHEMBL4303671
• Mol file: 853220-52-7.mol

Synonyms:2-amino-4-(3,4-(methylenedioxy)benzylamino)-6-(3-methoxyphenyl)pyrimidine

Chemical Property of N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

Chemical Property:

• Boiling Point: 623.4±65.0 °C(Predicted)
• PKA: 6.62±0.10(Predicted)
• Density: 1.353±0.06 g/cm3(Predicted)
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble20mg/mL, clear
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 350.13789045
• Heavy Atom Count: 26
• Complexity: 455

Purity/Quality:

99%, ^*data from raw suppliers

Wnt Agonist - CAS 853220-52-7 - Calbiochem The Wnt Agonist, also referenced under CAS 853220-52-7, controls the biological activity of Wnt. This small molecule/inhibitor is primarily used for Cancer applications. ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/38
• Safety Statements: 26-39

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4
• Uses: CID 11210285 hydrochloride has been used as a Wnt agonist.

Technology Process of N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

There total 2 articles about N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 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: 80.0%

N4-(benzo[d][1,3]dioxol-5-ylmethyl)-6-chloropyrimidin-2,4-diamine + 3-methoxyphenylboronic acid (10365-98-7,1107579-37-2) → (2-amino-4-[3,4-(methylenedioxy)benzylamino]-6-(3-methoxyphenyl)pyrimidine) (853220-52-7)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In water; acetonitrile; at 150 ℃; for 0.333333h; microwave irradiation;

DOI:10.1002/anie.200462552

Reference yield:

1,3-benzodioxol-5-ylmethyl amine (2620-50-0) → (2-amino-4-[3,4-(methylenedioxy)benzylamino]-6-(3-methoxyphenyl)pyrimidine) (853220-52-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / diisopropylethylamine / butan-1-ol / 12 h / 70 °C

2: 80 percent / Pd(PPh₃)4; Na₂Co₃ / acetonitrile; H₂O / 0.33 h / 150 °C / microwave irradiation

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; N-ethyl-N,N-diisopropylamine; In water; acetonitrile; butan-1-ol;

DOI:10.1002/anie.200462552

upstream raw materials:

3-methoxyphenylboronic acid

1,3-benzodioxol-5-ylmethyl amine

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