2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C22H23N5O3 — CID 78369400

About 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369400) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 78369400
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1cccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccccc3)C(=O)N2C)c1
• InChI: InChI=1S/C22H23N5O3/c1-24-19-18(20(28)27(22(24)29)14-15-7-4-3-5-8-15)26-12-11-25(21(26)23-19)16-9-6-10-17(13-16)30-2/h3-10,13,18-19H,11-12,14H2,1-2H3
• InChIKey: KKLHUXGISXYNFE-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 68.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 78369400) is 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is COc1cccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccccc3)C(=O)N2C)c1.

What is the InChIKey of 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is KKLHUXGISXYNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-24-19-18(20(28)27(22(24)29)14-15-7-4-3-5-8-15)26-12-11-25(21(26)23-19)16-9-6-10-17(13-16)30-2/h3-10,13,18-19H,11-12,14H2,1-2H3.

What are the key properties of 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?

2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 405.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).