2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C19H22BrN5O3 — CID 73280413

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

2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73280413) has the molecular formula C19H22BrN5O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73280413
• Molecular Formula: C19H22BrN5O3
• Molecular Weight: 448.32 g/mol
• Exact Mass: 447.09
• IUPAC Name: 2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=C(C)N2C(=NC3C2C(=O)N(Cc2ccc(Br)cc2)C(=O)N3C)N1CCO
• InChI: InChI=1S/C19H22BrN5O3/c1-11-12(2)25-15-16(21-18(25)23(11)8-9-26)22(3)19(28)24(17(15)27)10-13-4-6-14(20)7-5-13/h4-7,15-16,26H,8-10H2,1-3H3
• InChIKey: YDYOIVBOTWBNDP-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 79.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.32
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73280413) is 2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(Cc2ccc(Br)cc2)C(=O)N3C)N1CCO.

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

The InChIKey is YDYOIVBOTWBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O3/c1-11-12(2)25-15-16(21-18(25)23(11)8-9-26)22(3)19(28)24(17(15)27)10-13-4-6-14(20)7-5-13/h4-7,15-16,26H,8-10H2,1-3H3.

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

2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 448.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73280413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).