6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione

C19H28N6O2 — CID 16812231

About 6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione

6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16812231) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16812231
• Molecular Formula: C19H28N6O2
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.23
• IUPAC Name: 6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-13-14(2)25-15-16(21(3)19(27)22(4)17(15)26)20-18(25)24(13)12-11-23-9-7-5-6-8-10-23/h5-12H2,1-4H3
• InChIKey: CHWKYVQCBHTOPH-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 69.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione (CID 16812231) is 6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCCCCC1.

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

The InChIKey is CHWKYVQCBHTOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-13-14(2)25-15-16(21(3)19(27)22(4)17(15)26)20-18(25)24(13)12-11-23-9-7-5-6-8-10-23/h5-12H2,1-4H3.

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

6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 372.47 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).