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

C21H24ClN5O3 — CID 6485028

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

2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 6485028) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 6485028
• Molecular Formula: C21H24ClN5O3
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.16
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCOCCCn1c(C)cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc12
• InChI: InChI=1S/C21H24ClN5O3/c1-4-30-11-7-10-25-14(2)12-26-17-18(23-20(25)26)24(3)21(29)27(19(17)28)13-15-8-5-6-9-16(15)22/h5-6,8-9,12H,4,7,10-11,13H2,1-3H3
• InChIKey: VPZWFHLUDDJPSC-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	2.59
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-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 6485028) is 2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CCOCCCn1c(C)cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc12.

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

The InChIKey is VPZWFHLUDDJPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-4-30-11-7-10-25-14(2)12-26-17-18(23-20(25)26)24(3)21(29)27(19(17)28)13-15-8-5-6-9-16(15)22/h5-6,8-9,12H,4,7,10-11,13H2,1-3H3.

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

2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 429.91 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6485028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).