4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-(ethyl(2,4,6-trimethylphenyl)amino)-, hydrate (2:1)

Base Information

• Chemical Name: 4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-(ethyl(2,4,6-trimethylphenyl)amino)-, hydrate (2:1)
• CAS No.: 76536-69-1
• Molecular Formula: C25H29 N3 O3
• Molecular Weight: 857.059
• DSSTox Substance ID: DTXSID30227344
• Wikidata: Q83107058
• ChEMBL ID: CHEMBL34091
• Mol file: 76536-69-1.mol

Synonyms:76536-69-1;4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-(ethyl(2,4,6-trimethylphenyl)amino)-, hydrate (2:1);CHEMBL34091;SCHEMBL9715904;DTXSID30227344;C25H29N3O3.1/2H2O;LS-136189;C25-H29-N3-O3.1/2H2-O

Chemical Property of 4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-(ethyl(2,4,6-trimethylphenyl)amino)-, hydrate (2:1)

Chemical Property:

• Vapor Pressure: 7.89E-14mmHg at 25°C
• Boiling Point: 588.5°C at 760 mmHg
• Flash Point: 309.7°C
• PSA: 122.41000
• Density: 1.19g/cm³
• LogP: 9.06930
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 419.22089180
• Heavy Atom Count: 31
• Complexity: 724

Purity/Quality:

2-(ETHYL-(2,4,6-TRIMETHYLPHENYL)AMINO)-6,7-DIHYDRO-9,10-DIMETHOXY-4H-PYRIMIDO-(6,1-A)ISOQUINOLIN-4-ONE HYDRATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(C1=NC(=O)N2CCC3=CC(=C(C=C3C2=C1)OC)OC)C4=C(C=C(C=C4C)C)C

Technology Process of 4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-(ethyl(2,4,6-trimethylphenyl)amino)-, hydrate (2:1)

There total 7 articles about 4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-(ethyl(2,4,6-trimethylphenyl)amino)-, hydrate (2:1) 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: 48.0%

ethyl iodide (75-03-6) + 9,10-dimethoxy-2-(2,4,6-trimethylanilino)-6,7-dihydro-4H-pyrimido(6,1-a)isoquinolin-4-one (76536-66-8) → 9,10-dimethoxy-2-(N-ethyl-2,4,6-trimethylanilino)-6,7-dihydro-4H-pyrimido(6,1-a)isoquinolin-4-one (76536-69-1) + 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethyl-phenylimino)-2,3,6,7-tetrahydro-pyrimido[6,1-a]isoquinolin-4-one (80023-91-2)

Guidance literature:

With potassium carbonate; In acetone; Heating;

DOI:10.1021/jm00377a016

Reference yield:

N-<2-(3,4-dimethoxyphenylethyl)>urea (25017-47-4) → 9,10-dimethoxy-2-(N-ethyl-2,4,6-trimethylanilino)-6,7-dihydro-4H-pyrimido(6,1-a)isoquinolin-4-one (76536-69-1)

Guidance literature:

Multi-step reaction with 4 steps

1: 75 percent / EtONa / ethanol / 16 h / Heating

2: 100 percent / POCl₃ / 2.5 h / 100 - 110 °C

3: 74 percent / CHCl₃ / 20 h / Heating

4: 48 percent / K₂CO₃ / acetone / Heating

With sodium ethanolate; potassium carbonate; trichlorophosphate; In ethanol; chloroform; acetone;

DOI:10.1021/jm00377a016

Reference yield:

1-(carbamoylmethylene)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (91209-74-4) → 9,10-dimethoxy-2-(N-ethyl-2,4,6-trimethylanilino)-6,7-dihydro-4H-pyrimido(6,1-a)isoquinolin-4-one (76536-69-1)

Guidance literature:

Multi-step reaction with 4 steps

1: 87 percent / EtONa / ethanol / 8 h / Heating

2: 87 percent / POCl₃ / 4 h / 110 °C

3: 74 percent / CHCl₃ / 20 h / Heating

4: 48 percent / K₂CO₃ / acetone / Heating

With sodium ethanolate; potassium carbonate; trichlorophosphate; In ethanol; chloroform; acetone;

DOI:10.1021/jm00377a016

upstream raw materials:

ethyl iodide

9,10-dimethoxy-2-(2,4,6-trimethylanilino)-6,7-dihydro-4H-pyrimido(6,1-a)isoquinolin-4-one

N-<2-(3,4-dimethoxyphenylethyl)>urea

1-(carbamoylmethylene)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

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