8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C23H23ClN4O3 — CID 158307494

About 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 158307494) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 158307494
• Molecular Formula: C23H23ClN4O3
• Molecular Weight: 438.92 g/mol
• Exact Mass: 438.15
• IUPAC Name: 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1ccc(Cn2c(-c3ccccc3Cl)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
• InChI: InChI=1S/C23H23ClN4O3/c1-15-8-10-16(11-9-15)14-28-19-21(25-20(28)17-6-3-4-7-18(17)24)26(2)23(31)27(22(19)30)12-5-13-29/h3-4,6-11,29H,5,12-14H2,1-2H3
• InChIKey: XXZSJNNBYUJQSR-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.92
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?

The IUPAC name of 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 158307494) is 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?

The canonical SMILES for 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(-c3ccccc3Cl)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.

What is the InChIKey of 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?

The InChIKey is XXZSJNNBYUJQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-15-8-10-16(11-9-15)14-28-19-21(25-20(28)17-6-3-4-7-18(17)24)26(2)23(31)27(22(19)30)12-5-13-29/h3-4,6-11,29H,5,12-14H2,1-2H3.

What are the key properties of 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?

8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 438.92 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 158307494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).