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

C21H20N6O2 — CID 53201485

IUPAC2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(Nc2ccn3c(=O)n(CC(=O)Nc4ccccc4C)nc3n2)cc1
InChIInChI=1S/C21H20N6O2/c1-14-7-9-16(10-8-14)22-18-11-12-26-20(24-18)25-27(21(26)29)13-19(28)23-17-6-4-3-5-15(17)2/h3-12H,13H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyTZDHQKIWFPXAAR-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.89
Rot. Bonds5

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

2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide (PubChem CID 53201485) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide
PubChem CID53201485
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(Nc2ccn3c(=O)n(CC(=O)Nc4ccccc4C)nc3n2)cc1
InChIInChI=1S/C21H20N6O2/c1-14-7-9-16(10-8-14)22-18-11-12-26-20(24-18)25-27(21(26)29)13-19(28)23-17-6-4-3-5-15(17)2/h3-12H,13H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyTZDHQKIWFPXAAR-UHFFFAOYSA-N
XLogP2.89
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201500
2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide
CID 53201524
N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201515
N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201513
N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201518
2-(7-anilino-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 94683438
methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate
CID 95921234
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
CID 90542294
methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate
CID 53201445
2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(2-methylphenyl)acetamide
CID 56685481
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
CID 53201374
N-(4-acetamidophenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323338

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide (CID 53201485) is 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide is Cc1ccc(Nc2ccn3c(=O)n(CC(=O)Nc4ccccc4C)nc3n2)cc1.
What is the InChIKey of 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is TZDHQKIWFPXAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-14-7-9-16(10-8-14)22-18-11-12-26-20(24-18)25-27(21(26)29)13-19(28)23-17-6-4-3-5-15(17)2/h3-12H,13H2,1-2H3,(H,23,28)(H,22,24,25).
What are the key properties of 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide?
2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 388.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 53201485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).