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

C31H39N5O5S — CID 44552738

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

2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44552738) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-[4-[[(5-butoxy-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-butoxy-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 44552738
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: 2-[4-[[(5-butoxy-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCOc1c(C)nc(C)nc1NCc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C31H39N5O5S/c1-7-9-16-40-29-21(4)33-23(6)34-31(29)32-18-24-14-15-26(25(17-24)19-39-8-2)27-12-10-11-13-28(27)42(37,38)36-30-20(3)22(5)41-35-30/h10-15,17H,7-9,16,18-19H2,1-6H3,(H,35,36)(H,32,33,34)
• InChIKey: REAHKZPYOWZFOC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-butoxy-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-butoxy-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44552738) is 2-[4-[[(5-butoxy-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-butoxy-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-butoxy-2,6-dimethylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCOc1c(C)nc(C)nc1NCc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

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

The InChIKey is REAHKZPYOWZFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-7-9-16-40-29-21(4)33-23(6)34-31(29)32-18-24-14-15-26(25(17-24)19-39-8-2)27-12-10-11-13-28(27)42(37,38)36-30-20(3)22(5)41-35-30/h10-15,17H,7-9,16,18-19H2,1-6H3,(H,35,36)(H,32,33,34).

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

2-[4-[[(5-butoxy-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 593.75 g/mol, XLogP of 6.49, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5-butoxy-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 44552738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).