6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid

C25H25N3O6 — CID 91935985

About 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid

6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 91935985) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
• PubChem CID: 91935985
• Molecular Formula: C25H25N3O6
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.17
• IUPAC Name: 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
• SMILES: COc1cc(C2NC(=O)N=C(C)C2C(=O)O)ccc1OCCOc1cc(C)nc2ccccc12
• InChI: InChI=1S/C25H25N3O6/c1-14-12-20(17-6-4-5-7-18(17)26-14)34-11-10-33-19-9-8-16(13-21(19)32-3)23-22(24(29)30)15(2)27-25(31)28-23/h4-9,12-13,22-23H,10-11H2,1-3H3,(H,28,31)(H,29,30)
• InChIKey: COGQMHZMBKQAIC-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 119.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?

The IUPAC name of 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid (CID 91935985) is 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?

The canonical SMILES for 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid is COc1cc(C2NC(=O)N=C(C)C2C(=O)O)ccc1OCCOc1cc(C)nc2ccccc12.

What is the InChIKey of 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?

The InChIKey is COGQMHZMBKQAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-14-12-20(17-6-4-5-7-18(17)26-14)34-11-10-33-19-9-8-16(13-21(19)32-3)23-22(24(29)30)15(2)27-25(31)28-23/h4-9,12-13,22-23H,10-11H2,1-3H3,(H,28,31)(H,29,30).

What are the key properties of 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?

6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 463.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91935985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).