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

C23H23N5O2 — CID 5207492

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

1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 5207492) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 5207492
• Molecular Formula: C23H23N5O2
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.19
• IUPAC Name: 1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4c3ccccc3)n(C)c2=O)c1
• InChI: InChI=1S/C23H23N5O2/c1-16-8-6-9-17(14-16)15-28-21(29)19-20(25(2)23(28)30)24-22-26(12-7-13-27(19)22)18-10-4-3-5-11-18/h3-6,8-11,14H,7,12-13,15H2,1-2H3
• InChIKey: BCRRYPFZWPSGNP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	2.80
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-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 5207492) is 1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-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-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4c3ccccc3)n(C)c2=O)c1.

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

The InChIKey is BCRRYPFZWPSGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-8-6-9-17(14-16)15-28-21(29)19-20(25(2)23(28)30)24-22-26(12-7-13-27(19)22)18-10-4-3-5-11-18/h3-6,8-11,14H,7,12-13,15H2,1-2H3.

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

1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 401.47 g/mol, XLogP of 2.80, 3 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-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 5207492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).