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

C25H27N5O2 — CID 16626394

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

3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626394) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16626394
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: 3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CC(C)CN4c3ccccc3)n(C)c2=O)c1
• InChI: InChI=1S/C25H27N5O2/c1-16-10-11-18(3)19(12-16)15-30-23(31)21-22(27(4)25(30)32)26-24-28(13-17(2)14-29(21)24)20-8-6-5-7-9-20/h5-12,17H,13-15H2,1-4H3
• InChIKey: SRUWTFIUGWFFRC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626394) is 3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CC(C)CN4c3ccccc3)n(C)c2=O)c1.

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

The InChIKey is SRUWTFIUGWFFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-16-10-11-18(3)19(12-16)15-30-23(31)21-22(27(4)25(30)32)26-24-28(13-17(2)14-29(21)24)20-8-6-5-7-9-20/h5-12,17H,13-15H2,1-4H3.

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

3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 429.52 g/mol, XLogP of 3.35, 3 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]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).