2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione

C21H24FN5O2 — CID 16626136

About 2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione

2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16626136) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16626136
• Molecular Formula: C21H24FN5O2
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.19
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CC(C)C
• InChI: InChI=1S/C21H24FN5O2/c1-12(2)10-25-13(3)14(4)27-17-18(23-20(25)27)24(5)21(29)26(19(17)28)11-15-6-8-16(22)9-7-15/h6-9,12H,10-11H2,1-5H3
• InChIKey: XVGCSMQYPCCXQN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione (CID 16626136) is 2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CC(C)C.

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

The InChIKey is XVGCSMQYPCCXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-12(2)10-25-13(3)14(4)27-17-18(23-20(25)27)24(5)21(29)26(19(17)28)11-15-6-8-16(22)9-7-15/h6-9,12H,10-11H2,1-5H3.

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

2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 397.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16626136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).