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

C26H29N5O2 — CID 16626927

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

3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626927) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16626927
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: 3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCCN4CCc3ccccc3)n(C)c2=O)c1
• InChI: InChI=1S/C26H29N5O2/c1-18-10-11-19(2)21(16-18)17-31-24(32)22-23(28(3)26(31)33)27-25-29(13-7-14-30(22)25)15-12-20-8-5-4-6-9-20/h4-6,8-11,16H,7,12-15,17H2,1-3H3
• InChIKey: AWMWEHKCVVAWHU-UHFFFAOYSA-N
• XLogP: 3.01
• 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	443.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626927) is 3-[(2,5-dimethylphenyl)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-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCCN4CCc3ccccc3)n(C)c2=O)c1.

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

The InChIKey is AWMWEHKCVVAWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-10-11-19(2)21(16-18)17-31-24(32)22-23(28(3)26(31)33)27-25-29(13-7-14-30(22)25)15-12-20-8-5-4-6-9-20/h4-6,8-11,16H,7,12-15,17H2,1-3H3.

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

3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).