2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C25H25N5O2 — CID 16811596

About 2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16811596) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16811596
• Molecular Formula: C25H25N5O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.20
• IUPAC Name: 2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(Cc5ccccc5)c(=O)n(C)c4nc23)c(C)c1
• InChI: InChI=1S/C25H25N5O2/c1-15-11-12-20(16(2)13-15)29-17(3)18(4)30-21-22(26-24(29)30)27(5)25(32)28(23(21)31)14-19-9-7-6-8-10-19/h6-13H,14H2,1-5H3
• InChIKey: RGGXPYMAQIYDMF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16811596) is 2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(Cc5ccccc5)c(=O)n(C)c4nc23)c(C)c1.

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

The InChIKey is RGGXPYMAQIYDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-15-11-12-20(16(2)13-15)29-17(3)18(4)30-21-22(26-24(29)30)27(5)25(32)28(23(21)31)14-19-9-7-6-8-10-19/h6-13H,14H2,1-5H3.

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

2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 427.51 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16811596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).