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

C21H24FN5O2 — CID 16623578

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

6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16623578) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16623578
• Molecular Formula: C21H24FN5O2
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.19
• IUPAC Name: 6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C21H24FN5O2/c1-12(2)10-11-25-19(28)17-18(24(5)21(25)29)23-20-26(13(3)14(4)27(17)20)16-8-6-15(22)7-9-16/h6-9,12H,10-11H2,1-5H3
• InChIKey: VMDJGIGHMRWGOD-UHFFFAOYSA-N
• XLogP: 2.94
• 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	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione (CID 16623578) is 6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1-c1ccc(F)cc1.

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

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

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

6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 397.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).