N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

C21H19FN6O2 — CID 53201513

About N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (PubChem CID 53201513) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
• PubChem CID: 53201513
• Molecular Formula: C21H19FN6O2
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.16
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
• SMILES: Cc1ccc(Nc2ccn3c(=O)n(CC(=O)NCc4ccc(F)cc4)nc3n2)cc1
• InChI: InChI=1S/C21H19FN6O2/c1-14-2-8-17(9-3-14)24-18-10-11-27-20(25-18)26-28(21(27)30)13-19(29)23-12-15-4-6-16(22)7-5-15/h2-11H,12-13H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: MPAVUAMPGQTMJW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 93.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (CID 53201513) is N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is Cc1ccc(Nc2ccn3c(=O)n(CC(=O)NCc4ccc(F)cc4)nc3n2)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?

The InChIKey is MPAVUAMPGQTMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-14-2-8-17(9-3-14)24-18-10-11-27-20(25-18)26-28(21(27)30)13-19(29)23-12-15-4-6-16(22)7-5-15/h2-11H,12-13H2,1H3,(H,23,29)(H,24,25,26).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide has a molecular weight of 406.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53201513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).