2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C28H34N6O4S — CID 44552742

About 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44552742) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 44552742
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCOCc1cc(CNc2nc(C)nc(C)c2CN)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
• InChI: InChI=1S/C28H34N6O4S/c1-6-37-16-22-13-21(15-30-28-25(14-29)18(3)31-20(5)32-28)11-12-23(22)24-9-7-8-10-26(24)39(35,36)34-27-17(2)19(4)38-33-27/h7-13H,6,14-16,29H2,1-5H3,(H,33,34)(H,30,31,32)
• InChIKey: LJNXDFGJAUFVDR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 145.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44552742) is 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCOCc1cc(CNc2nc(C)nc(C)c2CN)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.

What is the InChIKey of 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is LJNXDFGJAUFVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-6-37-16-22-13-21(15-30-28-25(14-29)18(3)31-20(5)32-28)11-12-23(22)24-9-7-8-10-26(24)39(35,36)34-27-17(2)19(4)38-33-27/h7-13H,6,14-16,29H2,1-5H3,(H,33,34)(H,30,31,32).

What are the key properties of 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 550.69 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-(aminomethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44552742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).