3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H24ClN5O2 — CID 3589565

About 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3589565) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3589565
• Molecular Formula: C24H24ClN5O2
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.16
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1
• InChI: InChI=1S/C24H24ClN5O2/c1-3-16-9-11-18(12-10-16)28-13-6-14-29-20-21(26-23(28)29)27(2)24(32)30(22(20)31)15-17-7-4-5-8-19(17)25/h4-5,7-12H,3,6,13-15H2,1-2H3
• InChIKey: LEYOASWDSNWBTM-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3589565) is 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is LEYOASWDSNWBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-3-16-9-11-18(12-10-16)28-13-6-14-29-20-21(26-23(28)29)27(2)24(32)30(22(20)31)15-17-7-4-5-8-19(17)25/h4-5,7-12H,3,6,13-15H2,1-2H3.

What are the key properties of 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.94 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3589565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).