6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C23H26N4O7S — CID 21077639

About 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077639) has the molecular formula C23H26N4O7S and a molecular weight of 502.55 g/mol. Its IUPAC name is 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 21077639
• Molecular Formula: C23H26N4O7S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.15
• IUPAC Name: 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)S(=O)(=O)c2ccccc2C)C(=O)N1
• InChI: InChI=1S/C23H26N4O7S/c1-15-8-4-5-11-19(15)35(33,34)25(3)12-7-13-26-21(17-9-6-10-18(14-17)27(31)32)20(22(28)29)16(2)24-23(26)30/h4-6,8-11,14,21H,7,12-13H2,1-3H3,(H,24,30)(H,28,29)
• InChIKey: POSHTNKAYCGKNY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077639) is 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)S(=O)(=O)c2ccccc2C)C(=O)N1.

What is the InChIKey of 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is POSHTNKAYCGKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O7S/c1-15-8-4-5-11-19(15)35(33,34)25(3)12-7-13-26-21(17-9-6-10-18(14-17)27(31)32)20(22(28)29)16(2)24-23(26)30/h4-6,8-11,14,21H,7,12-13H2,1-3H3,(H,24,30)(H,28,29).

What are the key properties of 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[3-[methyl-(2-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).