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

C22H20ClN5O3 — CID 4887931

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

2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4887931) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 4887931
• Molecular Formula: C22H20ClN5O3
• Molecular Weight: 437.89 g/mol
• Exact Mass: 437.13
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C
• InChI: InChI=1S/C22H20ClN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-7-9-15(23)10-8-14)27-12-11-26(21(27)24-19)16-5-3-4-6-17(16)31-2/h3-10H,11-13H2,1-2H3
• InChIKey: UQTUDWXJDKHGPS-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.89
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4887931) is 2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C.

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

The InChIKey is UQTUDWXJDKHGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-7-9-15(23)10-8-14)27-12-11-26(21(27)24-19)16-5-3-4-6-17(16)31-2/h3-10H,11-13H2,1-2H3.

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

2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 437.89 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4887931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).