2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C22H26ClN5O3 — CID 6485031

About 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 6485031) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 6485031
• Molecular Formula: C22H26ClN5O3
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.17
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCOCCCn1c(C)c(C)n2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc12
• InChI: InChI=1S/C22H26ClN5O3/c1-5-31-11-7-10-26-14(2)15(3)28-18-19(24-21(26)28)25(4)22(30)27(20(18)29)13-16-8-6-9-17(23)12-16/h6,8-9,12H,5,7,10-11,13H2,1-4H3
• InChIKey: PVWMUSRPBWEBSV-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 6485031) is 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is CCOCCCn1c(C)c(C)n2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc12.

What is the InChIKey of 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is PVWMUSRPBWEBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-5-31-11-7-10-26-14(2)15(3)28-18-19(24-21(26)28)25(4)22(30)27(20(18)29)13-16-8-6-9-17(23)12-16/h6,8-9,12H,5,7,10-11,13H2,1-4H3.

What are the key properties of 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 443.94 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6485031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).