2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate

C35H37N7O10S — CID 87496620

About 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate (PubChem CID 87496620) has the molecular formula C35H37N7O10S and a molecular weight of 747.79 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
• PubChem CID: 87496620
• Molecular Formula: C35H37N7O10S
• Molecular Weight: 747.79 g/mol
• Exact Mass: 747.23
• IUPAC Name: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
• InChI: InChI=1S/C18H17NO3.C17H20N6O7S/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h3-12H,2,13H2,1H3;5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
• InChIKey: WVBPHDWDKMXYIU-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 216.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.79
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?

The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate (CID 87496620) is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate.

What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?

The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1.

What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?

The InChIKey is WVBPHDWDKMXYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C17H20N6O7S/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h3-12H,2,13H2,1H3;5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26).

What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate has a molecular weight of 747.79 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 87496620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).