PharmaGSID_48519

Base Information

• Chemical Name: PharmaGSID_48519
• CAS No.: 686756-87-6
• Molecular Formula: C22H20BrN5O4
• Molecular Weight: 498.336
• DSSTox Substance ID: DTXSID4048519
• ChEMBL ID: CHEMBL3188518
• Mol file: 686756-87-6.mol

Synonyms:PharmaGSID_48519;DTXSID4048519;SCHEMBL6070911;CHEMBL3188518;DTXCID1028493;KCIDXSZMKJKCSV-UHFFFAOYSA-N;Tox21_303407;NCGC00257257-01;CAS-686756-87-6;3-(2-bromo-phenyl)-7-(2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-ylamino)-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one;686756-87-6

Chemical Property of PharmaGSID_48519

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 497.06987
• Heavy Atom Count: 32
• Complexity: 674

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C2=NC(=NC=C2CN(C1=O)C3=CC=CC=C3Br)NC4=CC5=C(C=C4)OC(CO5)CO

Technology Process of PharmaGSID_48519

There total 1 articles about PharmaGSID_48519 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:

(6-Amino-2,3-dihydro-benzo[1,4]dioxin-2-yl)-methanol (686758-01-0) + 3-(2-bromo-phenyl)-3,4-dihydro-7-methanesufphonyl-1-methyl-pyrimido[4,5-d]pyrimidin-2(1H)-one → 3-(2-bromo-phenyl)-7-(2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-ylamino)-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one (686756-87-6)

Guidance literature:

With trifluoroacetic acid; In 1-methyl-pyrrolidin-2-one; at 140 ℃; for 7h;

Reference yield:

3-(2-bromo-phenyl)-7-(2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-ylamino)-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one (686756-87-6) → 3-(2-bromo-phenyl)-3,4-dihydro-7-(2-chloromethylbenzodioxane-6-yl)amino-1-methyl-pyrimido[4,5-d]pyrimidin-2 (1H)-one

Guidance literature:

With thionyl chloride; In toluene; at 100 ℃; Heating / reflux;

Reference yield:

3-(2-bromo-phenyl)-7-(2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-ylamino)-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one (686756-87-6) + p-toluenesulfonyl chloride (98-59-9) → 3-(2-bromo-phenyl)-3,4-dihydro-7-[2-(p-toluenesulfonyl)oxymethyl-benzodioxane-6 yl]amino-1-methyl-pyrimido[4,5-d]pyrimidin-2 (1H)-one

Guidance literature:

With pyridine; dmap; In chloroform; at 5 - 60 ℃; for 20h;

upstream raw materials:

(6-Amino-2,3-dihydro-benzo[1,4]dioxin-2-yl)-methanol