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

C23H24N4O9S — CID 90940420

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

3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 90940420) has the molecular formula C23H24N4O9S and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 90940420
• Molecular Formula: C23H24N4O9S
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.13
• IUPAC Name: 3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1=NC(=O)N(CCCNCS(=O)(=O)c2ccc(C(=O)O)cc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
• InChI: InChI=1S/C23H24N4O9S/c1-14-19(22(30)31)20(16-4-2-5-17(12-16)27(33)34)26(23(32)25-14)11-3-10-24-13-37(35,36)18-8-6-15(7-9-18)21(28)29/h2,4-9,12,19-20,24H,3,10-11,13H2,1H3,(H,28,29)(H,30,31)
• InChIKey: SBJXAMQGMCNTSO-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 196.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
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-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 90940420) is 3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

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

The canonical SMILES for 3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is CC1=NC(=O)N(CCCNCS(=O)(=O)c2ccc(C(=O)O)cc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.

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

The InChIKey is SBJXAMQGMCNTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O9S/c1-14-19(22(30)31)20(16-4-2-5-17(12-16)27(33)34)26(23(32)25-14)11-3-10-24-13-37(35,36)18-8-6-15(7-9-18)21(28)29/h2,4-9,12,19-20,24H,3,10-11,13H2,1H3,(H,28,29)(H,30,31).

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

3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 532.53 g/mol, XLogP of 2.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 90940420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).