9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C25H27N5O4 — CID 6497140

About 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 6497140) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 6497140
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1ccc(OC)c(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c1
• InChI: InChI=1S/C25H27N5O4/c1-27-22-21(23(31)30(25(27)32)15-12-17-8-5-4-6-9-17)29-14-7-13-28(24(29)26-22)19-16-18(33-2)10-11-20(19)34-3/h4-6,8-11,16H,7,12-15H2,1-3H3
• InChIKey: LUUMPKAYSBLIHQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 83.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 6497140) is 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(OC)c(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c1.

What is the InChIKey of 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is LUUMPKAYSBLIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-27-22-21(23(31)30(25(27)32)15-12-17-8-5-4-6-9-17)29-14-7-13-28(24(29)26-22)19-16-18(33-2)10-11-20(19)34-3/h4-6,8-11,16H,7,12-15H2,1-3H3.

What are the key properties of 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 461.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 6497140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).