4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C22H29N5O2 — CID 73283809

About 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73283809) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73283809
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=C(C)N2C(=NC3C2C(=O)N(CCc2ccccc2)C(=O)N3C)N1CC(C)C
• InChI: InChI=1S/C22H29N5O2/c1-14(2)13-26-15(3)16(4)27-18-19(23-21(26)27)24(5)22(29)25(20(18)28)12-11-17-9-7-6-8-10-17/h6-10,14,18-19H,11-13H2,1-5H3
• InChIKey: NUMYPUOTBZLQIA-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 59.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73283809) is 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(CCc2ccccc2)C(=O)N3C)N1CC(C)C.

What is the InChIKey of 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is NUMYPUOTBZLQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-14(2)13-26-15(3)16(4)27-18-19(23-21(26)27)24(5)22(29)25(20(18)28)12-11-17-9-7-6-8-10-17/h6-10,14,18-19H,11-13H2,1-5H3.

What are the key properties of 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 395.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73283809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).