6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione

C26H27N5O3 — CID 16623952

About 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione

6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16623952) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16623952
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12
• InChI: InChI=1S/C26H27N5O3/c1-5-34-21-14-10-9-13-20(21)30-17(2)18(3)31-22-23(27-25(30)31)28(4)26(33)29(24(22)32)16-15-19-11-7-6-8-12-19/h6-14H,5,15-16H2,1-4H3
• InChIKey: YWMKBZRIEVWHKE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione (CID 16623952) is 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione is CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12.

What is the InChIKey of 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?

The InChIKey is YWMKBZRIEVWHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-5-34-21-14-10-9-13-20(21)30-17(2)18(3)31-22-23(27-25(30)31)28(4)26(33)29(24(22)32)16-15-19-11-7-6-8-12-19/h6-14H,5,15-16H2,1-4H3.

What are the key properties of 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?

6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 457.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).