N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide

C19H23N7O2 — CID 120603731

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

N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide (PubChem CID 120603731) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
• PubChem CID: 120603731
• Molecular Formula: C19H23N7O2
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.19
• IUPAC Name: N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccccc1C(=O)NCCN
• InChI: InChI=1S/C19H23N7O2/c1-12-14(13(2)26-19(24-12)22-11-23-26)7-8-17(27)25-16-6-4-3-5-15(16)18(28)21-10-9-20/h3-6,11H,7-10,20H2,1-2H3,(H,21,28)(H,25,27)
• InChIKey: HRYQCJJHVGJXFQ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide (CID 120603731) is N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide.

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

The canonical SMILES for N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccccc1C(=O)NCCN.

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

The InChIKey is HRYQCJJHVGJXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-12-14(13(2)26-19(24-12)22-11-23-26)7-8-17(27)25-16-6-4-3-5-15(16)18(28)21-10-9-20/h3-6,11H,7-10,20H2,1-2H3,(H,21,28)(H,25,27).

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

N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide has a molecular weight of 381.44 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide is sourced from PubChem (CID 120603731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).