4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione

C23H27N5O2 — CID 16626487

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

4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 16626487) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16626487
• Molecular Formula: C23H27N5O2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.22
• IUPAC Name: 4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1CC(C)C
• InChI: InChI=1S/C23H27N5O2/c1-15(2)14-27-16(3)17(4)28-19-20(24-22(27)28)25(5)23(30)26(21(19)29)13-9-12-18-10-7-6-8-11-18/h6-12,15H,13-14H2,1-5H3/b12-9+
• InChIKey: CIILXNYLMISHJX-FMIVXFBMSA-N
• XLogP: 3.14
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione (CID 16626487) is 4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1CC(C)C.

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

The InChIKey is CIILXNYLMISHJX-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-15(2)14-27-16(3)17(4)28-19-20(24-22(27)28)25(5)23(30)26(21(19)29)13-9-12-18-10-7-6-8-11-18/h6-12,15H,13-14H2,1-5H3/b12-9+.

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

4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 405.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16626487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).