2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C34H42N8O6S — CID 170413381

About 2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170413381) has the molecular formula C34H42N8O6S and a molecular weight of 690.83 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 170413381
• Molecular Formula: C34H42N8O6S
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.29
• IUPAC Name: 2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCc1nc(C)c(C(O)Nc2cn(C)nn2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C34H42N8O6S/c1-7-9-14-30-35-22(4)31(33(43)36-29-19-41(6)40-37-29)34(44)42(30)18-24-15-16-26(25(17-24)20-47-8-2)27-12-10-11-13-28(27)49(45,46)39-32-21(3)23(5)48-38-32/h10-13,15-17,19,33,36,43H,7-9,14,18,20H2,1-6H3,(H,38,39)
• InChIKey: XORBNDNZKGKQCY-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 179.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170413381) is 2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

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

The canonical SMILES for 2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nc(C)c(C(O)Nc2cn(C)nn2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

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

The InChIKey is XORBNDNZKGKQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O6S/c1-7-9-14-30-35-22(4)31(33(43)36-29-19-41(6)40-37-29)34(44)42(30)18-24-15-16-26(25(17-24)20-47-8-2)27-12-10-11-13-28(27)49(45,46)39-32-21(3)23(5)48-38-32/h10-13,15-17,19,33,36,43H,7-9,14,18,20H2,1-6H3,(H,38,39).

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

2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 690.83 g/mol, XLogP of 4.78, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170413381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).