[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C23H28N4O3 — CID 8819935

About [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8819935) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

• Compound Name: [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• PubChem CID: 8819935
• Molecular Formula: C23H28N4O3
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.22
• IUPAC Name: [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• SMILES: Cc1nc2ncnn2c(C)c1CC(=O)OCC(=O)c1ccc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C23H28N4O3/c1-13(2)17-7-8-18(19(9-17)14(3)4)21(28)11-30-22(29)10-20-15(5)26-23-24-12-25-27(23)16(20)6/h7-9,12-14H,10-11H2,1-6H3
• InChIKey: MGOWYPYYXXSRDG-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 86.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The IUPAC name of [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8819935) is [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

What is the SMILES notation for [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The canonical SMILES for [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is Cc1nc2ncnn2c(C)c1CC(=O)OCC(=O)c1ccc(C(C)C)cc1C(C)C.

What is the InChIKey of [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The InChIKey is MGOWYPYYXXSRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-13(2)17-7-8-18(19(9-17)14(3)4)21(28)11-30-22(29)10-20-15(5)26-23-24-12-25-27(23)16(20)6/h7-9,12-14H,10-11H2,1-6H3.

What are the key properties of [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 408.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8819935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).