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

C24H23Cl2N5O2 — CID 3565472

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

3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3565472) has the molecular formula C24H23Cl2N5O2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3565472
• Molecular Formula: C24H23Cl2N5O2
• Molecular Weight: 484.39 g/mol
• Exact Mass: 483.12
• IUPAC Name: 3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c1nc1n2CCCN1CCc1ccccc1
• InChI: InChI=1S/C24H23Cl2N5O2/c1-28-21-20(22(32)31(24(28)33)15-17-8-9-18(25)14-19(17)26)30-12-5-11-29(23(30)27-21)13-10-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3
• InChIKey: JQIXUKNHBKFPCV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.39
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3565472) is 3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c1nc1n2CCCN1CCc1ccccc1.

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

The InChIKey is JQIXUKNHBKFPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O2/c1-28-21-20(22(32)31(24(28)33)15-17-8-9-18(25)14-19(17)26)30-12-5-11-29(23(30)27-21)13-10-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3.

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

3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 484.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3565472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).