6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C25H27N5O3 — CID 78370991

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

6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78370991) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 78370991
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccc(CN2C(C)=CN3C2=NC2C3C(=O)N(Cc3ccccc3C)C(=O)N2C)cc1
• InChI: InChI=1S/C25H27N5O3/c1-16-7-5-6-8-19(16)15-30-23(31)21-22(27(3)25(30)32)26-24-28(17(2)13-29(21)24)14-18-9-11-20(33-4)12-10-18/h5-13,21-22H,14-15H2,1-4H3
• InChIKey: OMRXODOVKNHFQY-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 68.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78370991) is 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(CN2C(C)=CN3C2=NC2C3C(=O)N(Cc3ccccc3C)C(=O)N2C)cc1.

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

The InChIKey is OMRXODOVKNHFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-7-5-6-8-19(16)15-30-23(31)21-22(27(3)25(30)32)26-24-28(17(2)13-29(21)24)14-18-9-11-20(33-4)12-10-18/h5-13,21-22H,14-15H2,1-4H3.

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

6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 445.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78370991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).