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

C23H23F3N4O7S — CID 91409606

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

6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 91409606) has the molecular formula C23H23F3N4O7S and a molecular weight of 556.52 g/mol. Its IUPAC name is 6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 91409606
• Molecular Formula: C23H23F3N4O7S
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.12
• IUPAC Name: 6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1=NC(=O)N(CCCN(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
• InChI: InChI=1S/C23H23F3N4O7S/c1-14-19(21(31)32)20(15-6-3-8-17(12-15)30(34)35)29(22(33)27-14)11-5-10-28(2)38(36,37)18-9-4-7-16(13-18)23(24,25)26/h3-4,6-9,12-13,19-20H,5,10-11H2,1-2H3,(H,31,32)
• InChIKey: KYIDYSOVMUXXOE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 150.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
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-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid (CID 91409606) is 6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid.

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

The canonical SMILES for 6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is CC1=NC(=O)N(CCCN(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.

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

The InChIKey is KYIDYSOVMUXXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O7S/c1-14-19(21(31)32)20(15-6-3-8-17(12-15)30(34)35)29(22(33)27-14)11-5-10-28(2)38(36,37)18-9-4-7-16(13-18)23(24,25)26/h3-4,6-9,12-13,19-20H,5,10-11H2,1-2H3,(H,31,32).

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

6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 556.52 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 91409606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).