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

C20H23N5O3 — CID 16610339

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

2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16610339) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16610339
• Molecular Formula: C20H23N5O3
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.18
• IUPAC Name: 2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCCCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C20H23N5O3/c1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-9-7-8-10-15(14)26/h7-10,26H,5-6,11H2,1-4H3
• InChIKey: VZJMBZCBNXUCMN-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16610339) is 2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is CCCCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.

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

The InChIKey is VZJMBZCBNXUCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-9-7-8-10-15(14)26/h7-10,26H,5-6,11H2,1-4H3.

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

2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 381.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16610339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).