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

C22H20BrN5O2 — CID 22549991

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

6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 22549991) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 22549991
• Molecular Formula: C22H20BrN5O2
• Molecular Weight: 466.34 g/mol
• Exact Mass: 465.08
• IUPAC Name: 6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n3CCN4c3ccc(Br)cc3)n(C)c2=O)c1
• InChI: InChI=1S/C22H20BrN5O2/c1-14-4-3-5-15(12-14)13-28-20(29)18-19(25(2)22(28)30)24-21-26(10-11-27(18)21)17-8-6-16(23)7-9-17/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: XMGIINODQPYNDN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.34
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 22549991) is 6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cc1cccc(Cn2c(=O)c3c(nc4n3CCN4c3ccc(Br)cc3)n(C)c2=O)c1.

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

The InChIKey is XMGIINODQPYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-14-4-3-5-15(12-14)13-28-20(29)18-19(25(2)22(28)30)24-21-26(10-11-27(18)21)17-8-6-16(23)7-9-17/h3-9,12H,10-11,13H2,1-2H3.

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

6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 466.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 22549991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).