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

C22H25Cl2N5O3 — CID 16623813

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

2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623813) has the molecular formula C22H25Cl2N5O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16623813
• Molecular Formula: C22H25Cl2N5O3
• Molecular Weight: 478.38 g/mol
• Exact Mass: 477.13
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCOCCCn1c(C)c(C)n2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc12
• InChI: InChI=1S/C22H25Cl2N5O3/c1-5-32-11-7-10-27-13(2)14(3)29-18-19(25-21(27)29)26(4)22(31)28(20(18)30)12-15-16(23)8-6-9-17(15)24/h6,8-9H,5,7,10-12H2,1-4H3
• InChIKey: FHSYPWOKAWBZLT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	3.55
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-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16623813) is 2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is CCOCCCn1c(C)c(C)n2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc12.

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

The InChIKey is FHSYPWOKAWBZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O3/c1-5-32-11-7-10-27-13(2)14(3)29-18-19(25-21(27)29)26(4)22(31)28(20(18)30)12-15-16(23)8-6-9-17(15)24/h6,8-9H,5,7,10-12H2,1-4H3.

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

2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 478.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).