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

C22H27N5O2 — CID 7520710

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

6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 7520710) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 7520710
• Molecular Formula: C22H27N5O2
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.22
• IUPAC Name: 6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: CCCCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12
• InChI: InChI=1S/C22H27N5O2/c1-6-7-12-25-15(3)16(4)27-18-19(23-21(25)27)24(5)22(29)26(20(18)28)13-17-10-8-14(2)9-11-17/h8-11H,6-7,12-13H2,1-5H3
• InChIKey: VPCYWMRUBNVEMD-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (CID 7520710) is 6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is CCCCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12.

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

The InChIKey is VPCYWMRUBNVEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-6-7-12-25-15(3)16(4)27-18-19(23-21(25)27)24(5)22(29)26(20(18)28)13-17-10-8-14(2)9-11-17/h8-11H,6-7,12-13H2,1-5H3.

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

6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 393.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7520710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).