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

C24H22FN5O3 — CID 16623898

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

2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623898) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16623898
• Molecular Formula: C24H22FN5O3
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccccc1-n1c(C)c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12
• InChI: InChI=1S/C24H22FN5O3/c1-14-15(2)30-20-21(26-23(30)29(14)18-7-5-6-8-19(18)33-4)27(3)24(32)28(22(20)31)13-16-9-11-17(25)12-10-16/h5-12H,13H2,1-4H3
• InChIKey: OIJHLOUNKAFQLL-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16623898) is 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccccc1-n1c(C)c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12.

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

The InChIKey is OIJHLOUNKAFQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-14-15(2)30-20-21(26-23(30)29(14)18-7-5-6-8-19(18)33-4)27(3)24(32)28(22(20)31)13-16-9-11-17(25)12-10-16/h5-12H,13H2,1-4H3.

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

2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 447.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).