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

C25H27N5O4 — CID 4907452

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

9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4907452) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 4907452
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1
• InChI: InChI=1S/C25H27N5O4/c1-16-6-8-17(9-7-16)15-30-23(31)21-22(27(2)25(30)32)26-24-28(12-5-13-29(21)24)19-11-10-18(33-3)14-20(19)34-4/h6-11,14H,5,12-13,15H2,1-4H3
• InChIKey: FXEKJHUHKXCQIA-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 83.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4907452) is 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1.

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

The InChIKey is FXEKJHUHKXCQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-16-6-8-17(9-7-16)15-30-23(31)21-22(27(2)25(30)32)26-24-28(12-5-13-29(21)24)19-11-10-18(33-3)14-20(19)34-4/h6-11,14H,5,12-13,15H2,1-4H3.

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

9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 461.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4907452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).