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

C27H25N5O2 — CID 3342551

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

9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3342551) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3342551
• Molecular Formula: C27H25N5O2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.20
• IUPAC Name: 9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
• InChI: InChI=1S/C27H25N5O2/c1-29-24-23(31-16-8-15-30(26(31)28-24)17-19-9-3-2-4-10-19)25(33)32(27(29)34)18-21-13-7-12-20-11-5-6-14-22(20)21/h2-7,9-14H,8,15-18H2,1H3
• InChIKey: FZLCAZLEHCUMLN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3342551) is 9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1n2CCCN1Cc1ccccc1.

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

The InChIKey is FZLCAZLEHCUMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-29-24-23(31-16-8-15-30(26(31)28-24)17-19-9-3-2-4-10-19)25(33)32(27(29)34)18-21-13-7-12-20-11-5-6-14-22(20)21/h2-7,9-14H,8,15-18H2,1H3.

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

9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 451.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3342551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).