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

C22H23N5O2 — CID 78331358

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

4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78331358) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 78331358
• Molecular Formula: C22H23N5O2
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.19
• IUPAC Name: 4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1ccccc1CN1C(=O)C2C(N=C3N(c4ccccc4)CCN32)N(C)C1=O
• InChI: InChI=1S/C22H23N5O2/c1-15-8-6-7-9-16(15)14-27-20(28)18-19(24(2)22(27)29)23-21-25(12-13-26(18)21)17-10-4-3-5-11-17/h3-11,18-19H,12-14H2,1-2H3
• InChIKey: FEKLSSRNEUMMKD-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 59.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 78331358) is 4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is Cc1ccccc1CN1C(=O)C2C(N=C3N(c4ccccc4)CCN32)N(C)C1=O.

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

The InChIKey is FEKLSSRNEUMMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-15-8-6-7-9-16(15)14-27-20(28)18-19(24(2)22(27)29)23-21-25(12-13-26(18)21)17-10-4-3-5-11-17/h3-11,18-19H,12-14H2,1-2H3.

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

4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 389.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78331358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).