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

C28H27N5O2 — CID 3426486

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

1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3426486) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3426486
• Molecular Formula: C28H27N5O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.22
• IUPAC Name: 1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1
• InChI: InChI=1S/C28H27N5O2/c1-18-8-6-12-22(14-18)31-15-19(2)16-32-24-25(29-27(31)32)30(3)28(35)33(26(24)34)17-21-11-7-10-20-9-4-5-13-23(20)21/h4-14,19H,15-17H2,1-3H3
• InChIKey: OHCBNIMPPZYYOT-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3426486) is 1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1.

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

The InChIKey is OHCBNIMPPZYYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-18-8-6-12-22(14-18)31-15-19(2)16-32-24-25(29-27(31)32)30(3)28(35)33(26(24)34)17-21-11-7-10-20-9-4-5-13-23(20)21/h4-14,19H,15-17H2,1-3H3.

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

1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 465.56 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-dimethyl-9-(3-methylphenyl)-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3426486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).