4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid

C20H23N5O3 — CID 119201392

About 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid

4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid (PubChem CID 119201392) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid
• PubChem CID: 119201392
• Molecular Formula: C20H23N5O3
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.18
• IUPAC Name: 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)NC(CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-13-16(14(2)25-20(23-13)21-12-22-25)8-10-18(26)24-17(9-11-19(27)28)15-6-4-3-5-7-15/h3-7,12,17H,8-11H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: JWNBGZHWXDFVAW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid?

The IUPAC name of 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid (CID 119201392) is 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid.

What is the SMILES notation for 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid?

The canonical SMILES for 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid is Cc1nc2ncnn2c(C)c1CCC(=O)NC(CCC(=O)O)c1ccccc1.

What is the InChIKey of 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid?

The InChIKey is JWNBGZHWXDFVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13-16(14(2)25-20(23-13)21-12-22-25)8-10-18(26)24-17(9-11-19(27)28)15-6-4-3-5-7-15/h3-7,12,17H,8-11H2,1-2H3,(H,24,26)(H,27,28).

What are the key properties of 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid?

4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid has a molecular weight of 381.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).