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

C20H24N6O2 — CID 17495719

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

6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 17495719) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 17495719
• Molecular Formula: C20H24N6O2
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.20
• IUPAC Name: 6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCc1ccc(NCCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
• InChI: InChI=1S/C20H24N6O2/c1-5-14-6-8-15(9-7-14)21-10-11-25-12(2)13(3)26-16-17(22-19(25)26)24(4)20(28)23-18(16)27/h6-9,21H,5,10-11H2,1-4H3,(H,23,27,28)
• InChIKey: APAYCBAFUFRDOU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 89.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 17495719) is 6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is CCc1ccc(NCCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1.

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

The InChIKey is APAYCBAFUFRDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-5-14-6-8-15(9-7-14)21-10-11-25-12(2)13(3)26-16-17(22-19(25)26)24(4)20(28)23-18(16)27/h6-9,21H,5,10-11H2,1-4H3,(H,23,27,28).

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

6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 380.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-ethylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 17495719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).