5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid

C33H27N5O5 — CID 67665899

About 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid

5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid (PubChem CID 67665899) has the molecular formula C33H27N5O5 and a molecular weight of 573.61 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid
• PubChem CID: 67665899
• Molecular Formula: C33H27N5O5
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.20
• IUPAC Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid
• SMILES: COc1ccccc1C#CC1Nc2cccc(Cc3cnc(N)nc3N)c2C(=O)C1(C#Cc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C33H27N5O5/c1-42-25-12-5-3-8-20(25)14-15-27-33(31(40)41,17-16-21-9-4-6-13-26(21)43-2)29(39)28-22(10-7-11-24(28)37-27)18-23-19-36-32(35)38-30(23)34/h3-13,19,27,37H,18H2,1-2H3,(H,40,41)(H4,34,35,36,38)
• InChIKey: BQPLRKGCCURIGS-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 162.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid?

The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid (CID 67665899) is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid.

What is the SMILES notation for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid?

The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid is COc1ccccc1C#CC1Nc2cccc(Cc3cnc(N)nc3N)c2C(=O)C1(C#Cc1ccccc1OC)C(=O)O.

What is the InChIKey of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid?

The InChIKey is BQPLRKGCCURIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O5/c1-42-25-12-5-3-8-20(25)14-15-27-33(31(40)41,17-16-21-9-4-6-13-26(21)43-2)29(39)28-22(10-7-11-24(28)37-27)18-23-19-36-32(35)38-30(23)34/h3-13,19,27,37H,18H2,1-2H3,(H,40,41)(H4,34,35,36,38).

What are the key properties of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid?

5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid has a molecular weight of 573.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-bis[2-(2-methoxyphenyl)ethynyl]-4-oxo-1,2-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 67665899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).