[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C21H25N5O3S — CID 55427722

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 55427722) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

• Compound Name: [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• PubChem CID: 55427722
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• SMILES: CSc1nc2nc(C)c(CC(=O)OC(C)C(=O)NCCc3ccccc3)c(C)n2n1
• InChI: InChI=1S/C21H25N5O3S/c1-13-17(14(2)26-20(23-13)24-21(25-26)30-4)12-18(27)29-15(3)19(28)22-11-10-16-8-6-5-7-9-16/h5-9,15H,10-12H2,1-4H3,(H,22,28)
• InChIKey: JQLBPMOHZNUHAV-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 55427722) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

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

The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is CSc1nc2nc(C)c(CC(=O)OC(C)C(=O)NCCc3ccccc3)c(C)n2n1.

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

The InChIKey is JQLBPMOHZNUHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13-17(14(2)26-20(23-13)24-21(25-26)30-4)12-18(27)29-15(3)19(28)22-11-10-16-8-6-5-7-9-16/h5-9,15H,10-12H2,1-4H3,(H,22,28).

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

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 427.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 55427722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).