3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

C23H26N4O8S — CID 91252488

About 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid

3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 91252488) has the molecular formula C23H26N4O8S and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 91252488
• Molecular Formula: C23H26N4O8S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.15
• IUPAC Name: 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)CNCCCN2C(=O)N=C(C)C(C(=O)O)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H26N4O8S/c1-15-20(22(28)29)21(16-5-3-6-17(13-16)27(31)32)26(23(30)25-15)12-4-11-24-14-36(33,34)19-9-7-18(35-2)8-10-19/h3,5-10,13,20-21,24H,4,11-12,14H2,1-2H3,(H,28,29)
• InChIKey: GVKXDFJXMGOSLT-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 168.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 91252488) is 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is COc1ccc(S(=O)(=O)CNCCCN2C(=O)N=C(C)C(C(=O)O)C2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The InChIKey is GVKXDFJXMGOSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O8S/c1-15-20(22(28)29)21(16-5-3-6-17(13-16)27(31)32)26(23(30)25-15)12-4-11-24-14-36(33,34)19-9-7-18(35-2)8-10-19/h3,5-10,13,20-21,24H,4,11-12,14H2,1-2H3,(H,28,29).

What are the key properties of 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 518.55 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 91252488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).