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

C27H28ClN5O3 — CID 3944115

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

7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3944115) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 3944115
• Molecular Formula: C27H28ClN5O3
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.19
• IUPAC Name: 7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCCCCCOc1cccc(-n2c(-c3ccc(Cl)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
• InChI: InChI=1S/C27H28ClN5O3/c1-4-5-6-7-15-36-21-10-8-9-20(16-21)33-22(18-11-13-19(28)14-12-18)17-32-23-24(29-26(32)33)30(2)27(35)31(3)25(23)34/h8-14,16-17H,4-7,15H2,1-3H3
• InChIKey: PMYXWUPVOTWCAC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	4.96
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 7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 3944115) is 7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is CCCCCCOc1cccc(-n2c(-c3ccc(Cl)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1.

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

The InChIKey is PMYXWUPVOTWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-4-5-6-7-15-36-21-10-8-9-20(16-21)33-22(18-11-13-19(28)14-12-18)17-32-23-24(29-26(32)33)30(2)27(35)31(3)25(23)34/h8-14,16-17H,4-7,15H2,1-3H3.

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

7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 506.01 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-6-(3-hexoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3944115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).