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

C23H24BrN5O2 — CID 73281507

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

2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281507) has the molecular formula C23H24BrN5O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73281507
• Molecular Formula: C23H24BrN5O2
• Molecular Weight: 482.38 g/mol
• Exact Mass: 481.11
• IUPAC Name: 2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CCc1ccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccc(Br)cc3)C(=O)N2C)cc1
• InChI: InChI=1S/C23H24BrN5O2/c1-3-15-6-10-18(11-7-15)27-12-13-28-19-20(25-22(27)28)26(2)23(31)29(21(19)30)14-16-4-8-17(24)9-5-16/h4-11,19-20H,3,12-14H2,1-2H3
• InChIKey: DOFCCNYKPMVPST-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 59.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.38
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 73281507) is 2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is CCc1ccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccc(Br)cc3)C(=O)N2C)cc1.

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

The InChIKey is DOFCCNYKPMVPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O2/c1-3-15-6-10-18(11-7-15)27-12-13-28-19-20(25-22(27)28)26(2)23(31)29(21(19)30)14-16-4-8-17(24)9-5-16/h4-11,19-20H,3,12-14H2,1-2H3.

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

2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 482.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).