5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione

C21H18N6O3 — CID 42896136

About 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione

5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione (PubChem CID 42896136) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione
• PubChem CID: 42896136
• Molecular Formula: C21H18N6O3
• Molecular Weight: 402.41 g/mol
• Exact Mass: 402.14
• IUPAC Name: 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione
• SMILES: CC1C(=O)N(Cc2nnc3n(C)c(=O)c4ccccc4n23)C(=O)N1c1ccccc1
• InChI: InChI=1S/C21H18N6O3/c1-13-18(28)25(21(30)26(13)14-8-4-3-5-9-14)12-17-22-23-20-24(2)19(29)15-10-6-7-11-16(15)27(17)20/h3-11,13H,12H2,1-2H3
• InChIKey: SVHCMQOXZPSHBS-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 92.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.41
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione?

The IUPAC name of 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione (CID 42896136) is 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione.

What is the SMILES notation for 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione?

The canonical SMILES for 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione is CC1C(=O)N(Cc2nnc3n(C)c(=O)c4ccccc4n23)C(=O)N1c1ccccc1.

What is the InChIKey of 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione?

The InChIKey is SVHCMQOXZPSHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-13-18(28)25(21(30)26(13)14-8-4-3-5-9-14)12-17-22-23-20-24(2)19(29)15-10-6-7-11-16(15)27(17)20/h3-11,13H,12H2,1-2H3.

What are the key properties of 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione?

5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione has a molecular weight of 402.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 42896136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).