N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

C21H19FN6O2 — CID 53201506

IUPACN-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
SMILESCc1ccc(Nc2ccn3c(=O)n(CC(=O)Nc4cc(F)ccc4C)nc3n2)cc1
InChIInChI=1S/C21H19FN6O2/c1-13-3-7-16(8-4-13)23-18-9-10-27-20(25-18)26-28(21(27)30)12-19(29)24-17-11-15(22)6-5-14(17)2/h3-11H,12H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyBWNNZIDKCXIBFE-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.03
Rot. Bonds5

About N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (PubChem CID 53201506) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
PubChem CID53201506
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
SMILESCc1ccc(Nc2ccn3c(=O)n(CC(=O)Nc4cc(F)ccc4C)nc3n2)cc1
InChIInChI=1S/C21H19FN6O2/c1-13-3-7-16(8-4-13)23-18-9-10-27-20(25-18)26-28(21(27)30)12-19(29)24-17-11-15(22)6-5-14(17)2/h3-11H,12H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyBWNNZIDKCXIBFE-UHFFFAOYSA-N
XLogP3.03
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (CID 53201506) is N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is Cc1ccc(Nc2ccn3c(=O)n(CC(=O)Nc4cc(F)ccc4C)nc3n2)cc1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The InChIKey is BWNNZIDKCXIBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-13-3-7-16(8-4-13)23-18-9-10-27-20(25-18)26-28(21(27)30)12-19(29)24-17-11-15(22)6-5-14(17)2/h3-11H,12H2,1-2H3,(H,24,29)(H,23,25,26).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
N-(5-fluoro-2-methylphenyl)-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 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53201506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).