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

C25H27N5O2 — CID 4677388

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

1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4677388) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 4677388
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: 1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4CCc3ccccc3)n(C)c2=O)c1
• InChI: InChI=1S/C25H27N5O2/c1-18-8-6-11-20(16-18)17-30-23(31)21-22(27(2)25(30)32)26-24-28(13-7-14-29(21)24)15-12-19-9-4-3-5-10-19/h3-6,8-11,16H,7,12-15,17H2,1-2H3
• InChIKey: QCCZRJALKXLBMJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4677388) is 1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4CCc3ccccc3)n(C)c2=O)c1.

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

The InChIKey is QCCZRJALKXLBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-18-8-6-11-20(16-18)17-30-23(31)21-22(27(2)25(30)32)26-24-28(13-7-14-29(21)24)15-12-19-9-4-3-5-10-19/h3-6,8-11,16H,7,12-15,17H2,1-2H3.

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

1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 429.52 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4677388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).