4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide

Base Information

• Chemical Name: 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide
• CAS No.: 202466-68-0
• Molecular Formula: C12H16N6O2S
• Molecular Weight: 308.364
• Hs Code.: 2935009090
• UNII: CU78RAR5ZH
• DSSTox Substance ID: DTXSID701017998
• Nikkaji Number: J921.458E
• Wikipedia: Ro_04-6790
• Wikidata: Q855636
• Pharos Ligand ID: TK1X6BUQLU1F
• ChEMBL ID: CHEMBL433461
• Mol file: 202466-68-0.mol

Synonyms:4-amino-N-(2,6 bis-methylamino-pyrimidin-4-yl)-benzene sulfonamide;Ro 04-6790;Ro 4-6790;Ro4-6790

Chemical Property of 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide

Chemical Property:

• Vapor Pressure: 3.69E-14mmHg at 25°C
• Boiling Point: 595.8°C at 760 mmHg
• PKA: 9.16±0.50(Predicted)
• Flash Point: 314.1°C
• PSA: 130.41000
• Density: 1.495
• LogP: 2.82400
• Storage Temp.: Store at -20°C
• Solubility.: DMSO: >10mg/mL
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 308.10554495
• Heavy Atom Count: 21
• Complexity: 418

Purity/Quality:

97% ^*data from raw suppliers

Ro04-6790 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N
• Uses: Ro 04-6790 is a SR-6 antagonist.

Technology Process of 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide

There total 2 articles about 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide 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: 84.0%

sulfadimethoxine (122-11-2) + methylamine (74-89-5) → 4-amino-N-(2,6-bis-methylaminopyrimidin-4-yl)benzenesulfonamide (202466-68-0)

Guidance literature:

In ethanol; at 150 ℃; for 30h;

DOI:10.1016/S0223-5234(00)01209-5

Reference yield:

sulfadimethoxine (122-11-2) → 4-amino-N-(2,6-bis-methylaminopyrimidin-4-yl)benzenesulfonamide (202466-68-0)

Guidance literature:

In methanol;

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + 4-amino-N-(2,6-bis-methylaminopyrimidin-4-yl)benzenesulfonamide (202466-68-0) → 4-amino-N-(2,6-bis-methylamino-pyrimidin-4-yl)-N-methyl-benzenesulfonamide

Guidance literature:

SiO₂; In N-methyl-acetamide; methanol; diethyl ether; dichloromethane;

upstream raw materials:

sulfadimethoxine

methylamine