6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C25H24N6O6 — CID 21077642

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

6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077642) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is 6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 21077642
• Molecular Formula: C25H24N6O6
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.18
• IUPAC Name: 6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]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)C(=O)c2cnc3ccccc3n2)C(=O)N1
• InChI: InChI=1S/C25H24N6O6/c1-15-21(24(33)34)22(16-7-5-8-17(13-16)31(36)37)30(25(35)27-15)12-6-11-29(2)23(32)20-14-26-18-9-3-4-10-19(18)28-20/h3-5,7-10,13-14,22H,6,11-12H2,1-2H3,(H,27,35)(H,33,34)
• InChIKey: IDGPLTBMJRIHPY-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 158.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077642) is 6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

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

The canonical SMILES for 6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]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)C(=O)c2cnc3ccccc3n2)C(=O)N1.

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

The InChIKey is IDGPLTBMJRIHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O6/c1-15-21(24(33)34)22(16-7-5-8-17(13-16)31(36)37)30(25(35)27-15)12-6-11-29(2)23(32)20-14-26-18-9-3-4-10-19(18)28-20/h3-5,7-10,13-14,22H,6,11-12H2,1-2H3,(H,27,35)(H,33,34).

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

6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 504.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[3-[methyl(quinoxaline-2-carbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).