6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C20H23FN6O2 — CID 16615246

About 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16615246) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16615246
• Molecular Formula: C20H23FN6O2
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.19
• IUPAC Name: 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CCN(C)C
• InChI: InChI=1S/C20H23FN6O2/c1-13-11-26-16-17(22-19(26)25(13)10-9-23(2)3)24(4)20(29)27(18(16)28)12-14-5-7-15(21)8-6-14/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: TUUKHJSUVJHLJJ-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 69.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16615246) is 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CCN(C)C.

What is the InChIKey of 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is TUUKHJSUVJHLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-13-11-26-16-17(22-19(26)25(13)10-9-23(2)3)24(4)20(29)27(18(16)28)12-14-5-7-15(21)8-6-14/h5-8,11H,9-10,12H2,1-4H3.

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

6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 398.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16615246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).