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

C21H25FN6O2 — CID 18524908

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

6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 18524908) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 18524908
• Molecular Formula: C21H25FN6O2
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.20
• IUPAC Name: 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CCN(C)C
• InChI: InChI=1S/C21H25FN6O2/c1-13-14(2)28-17-18(23-20(28)26(13)11-10-24(3)4)25(5)21(30)27(19(17)29)12-15-6-8-16(22)9-7-15/h6-9H,10-12H2,1-5H3
• InChIKey: NVYCANKEZLQQLX-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 69.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	1.52
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]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 18524908) is 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=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]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is NVYCANKEZLQQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-13-14(2)28-17-18(23-20(28)26(13)11-10-24(3)4)25(5)21(30)27(19(17)29)12-15-6-8-16(22)9-7-15/h6-9H,10-12H2,1-5H3.

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

6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 412.47 g/mol, XLogP of 1.52, 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]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 18524908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).