[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C26H27N5O3 — CID 55367088

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 55367088) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 55367088
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1cc(C)cc(NC(=O)C(OC(=O)CCc2c(C)nc3ncnn3c2C)c2ccccc2)c1
• InChI: InChI=1S/C26H27N5O3/c1-16-12-17(2)14-21(13-16)30-25(33)24(20-8-6-5-7-9-20)34-23(32)11-10-22-18(3)29-26-27-15-28-31(26)19(22)4/h5-9,12-15,24H,10-11H2,1-4H3,(H,30,33)
• InChIKey: BGEQKVXGGRIQHO-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 55367088) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc(C)cc(NC(=O)C(OC(=O)CCc2c(C)nc3ncnn3c2C)c2ccccc2)c1.

What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is BGEQKVXGGRIQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16-12-17(2)14-21(13-16)30-25(33)24(20-8-6-5-7-9-20)34-23(32)11-10-22-18(3)29-26-27-15-28-31(26)19(22)4/h5-9,12-15,24H,10-11H2,1-4H3,(H,30,33).

What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 457.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 55367088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).