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

C21H25N5O4 — CID 73281377

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

6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281377) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73281377
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: 6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: COCCN1C2=NC3C(C(=O)N(CC(=O)c4ccccc4)C(=O)N3C)N2C(C)=C1C
• InChI: InChI=1S/C21H25N5O4/c1-13-14(2)26-17-18(22-20(26)24(13)10-11-30-4)23(3)21(29)25(19(17)28)12-16(27)15-8-6-5-7-9-15/h5-9,17-18H,10-12H2,1-4H3
• InChIKey: CDGDAUCTCUREEC-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 85.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73281377) is 6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COCCN1C2=NC3C(C(=O)N(CC(=O)c4ccccc4)C(=O)N3C)N2C(C)=C1C.

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

The InChIKey is CDGDAUCTCUREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-13-14(2)26-17-18(22-20(26)24(13)10-11-30-4)23(3)21(29)25(19(17)28)12-16(27)15-8-6-5-7-9-15/h5-9,17-18H,10-12H2,1-4H3.

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

6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 411.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).