3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione

C25H30N8O3 — CID 36759312

About 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione

3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione (PubChem CID 36759312) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione
• PubChem CID: 36759312
• Molecular Formula: C25H30N8O3
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.24
• IUPAC Name: 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione
• SMILES: CCCCn1cnc2c1c(=O)n(Cc1nnc3n(CC)c(=O)c4ccccc4n13)c(=O)n2CCCC
• InChI: InChI=1S/C25H30N8O3/c1-4-7-13-29-16-26-21-20(29)23(35)32(25(36)31(21)14-8-5-2)15-19-27-28-24-30(6-3)22(34)17-11-9-10-12-18(17)33(19)24/h9-12,16H,4-8,13-15H2,1-3H3
• InChIKey: MJPHPSCWJXXVMC-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 114.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione?

The IUPAC name of 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione (CID 36759312) is 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione?

The canonical SMILES for 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione is CCCCn1cnc2c1c(=O)n(Cc1nnc3n(CC)c(=O)c4ccccc4n13)c(=O)n2CCCC.

What is the InChIKey of 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione?

The InChIKey is MJPHPSCWJXXVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-4-7-13-29-16-26-21-20(29)23(35)32(25(36)31(21)14-8-5-2)15-19-27-28-24-30(6-3)22(34)17-11-9-10-12-18(17)33(19)24/h9-12,16H,4-8,13-15H2,1-3H3.

What are the key properties of 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione?

3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione has a molecular weight of 490.57 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 36759312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).