9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H30N6O3 — CID 16604795

About 9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16604795) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16604795
• Molecular Formula: C23H30N6O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.24
• IUPAC Name: 9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C1
• InChI: InChI=1S/C23H30N6O3/c1-17-14-27(16-18-6-4-3-5-7-18)22-24-20-19(29(22)15-17)21(30)28(23(31)25(20)2)9-8-26-10-12-32-13-11-26/h3-7,17H,8-16H2,1-2H3
• InChIKey: HWIOAGPCDQQCIK-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 77.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16604795) is 9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C1.

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

The InChIKey is HWIOAGPCDQQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-17-14-27(16-18-6-4-3-5-7-18)22-24-20-19(29(22)15-17)21(30)28(23(31)25(20)2)9-8-26-10-12-32-13-11-26/h3-7,17H,8-16H2,1-2H3.

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

9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 438.53 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16604795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).