ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H25N3O8S — CID 5461681

About ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5461681) has the molecular formula C27H25N3O8S and a molecular weight of 551.58 g/mol. Its IUPAC name is ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 5461681
• Molecular Formula: C27H25N3O8S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.14
• IUPAC Name: ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H25N3O8S/c1-3-37-26(31)24-18(2)29(17-19-11-5-4-6-12-19)27(32)28-25(24)20-13-7-9-15-22(20)38-39(35,36)23-16-10-8-14-21(23)30(33)34/h4-16,25H,3,17H2,1-2H3,(H,28,32)
• InChIKey: JKAYRQZBXGXLAV-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 5461681) is ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is JKAYRQZBXGXLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O8S/c1-3-37-26(31)24-18(2)29(17-19-11-5-4-6-12-19)27(32)28-25(24)20-13-7-9-15-22(20)38-39(35,36)23-16-10-8-14-21(23)30(33)34/h4-16,25H,3,17H2,1-2H3,(H,28,32).

What are the key properties of ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 551.58 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5461681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).