2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide

C37H45N7O7S — CID 170353527

About 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide

2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide (PubChem CID 170353527) has the molecular formula C37H45N7O7S and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
• PubChem CID: 170353527
• Molecular Formula: C37H45N7O7S
• Molecular Weight: 731.88 g/mol
• Exact Mass: 731.31
• IUPAC Name: 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
• SMILES: CCCCc1nc(C)c(C(=O)Nc2cnn(C)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C37H45N7O7S/c1-8-10-15-33-39-25(4)34(36(45)40-29-19-38-42(6)21-29)37(46)43(33)20-27-16-17-30(28(18-27)22-50-9-2)31-13-11-12-14-32(31)52(47,48)44(23-49-7)35-24(3)26(5)51-41-35/h11-14,16-19,21H,8-10,15,20,22-23H2,1-7H3,(H,40,45)
• InChIKey: HAZFCRZDYRWJPS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 163.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.88
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide (CID 170353527) is 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2cnn(C)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?

The InChIKey is HAZFCRZDYRWJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O7S/c1-8-10-15-33-39-25(4)34(36(45)40-29-19-38-42(6)21-29)37(46)43(33)20-27-16-17-30(28(18-27)22-50-9-2)31-13-11-12-14-32(31)52(47,48)44(23-49-7)35-24(3)26(5)51-41-35/h11-14,16-19,21H,8-10,15,20,22-23H2,1-7H3,(H,40,45).

What are the key properties of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?

2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 731.88 g/mol, XLogP of 5.54, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170353527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).