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

C26H27N5O2 — CID 16623568

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

4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 16623568) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16623568
• Molecular Formula: C26H27N5O2
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.22
• IUPAC Name: 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1ccc(Cn2c(=O)c3c(nc4n(Cc5ccc(C)cc5)c(C)c(C)n34)n(C)c2=O)cc1
• InChI: InChI=1S/C26H27N5O2/c1-16-6-10-20(11-7-16)14-29-18(3)19(4)31-22-23(27-25(29)31)28(5)26(33)30(24(22)32)15-21-12-8-17(2)9-13-21/h6-13H,14-15H2,1-5H3
• InChIKey: YNLFHPILQNAALL-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (CID 16623568) is 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is Cc1ccc(Cn2c(=O)c3c(nc4n(Cc5ccc(C)cc5)c(C)c(C)n34)n(C)c2=O)cc1.

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

The InChIKey is YNLFHPILQNAALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-16-6-10-20(11-7-16)14-29-18(3)19(4)31-22-23(27-25(29)31)28(5)26(33)30(24(22)32)15-21-12-8-17(2)9-13-21/h6-13H,14-15H2,1-5H3.

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

4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 441.54 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).