2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide

C22H28N6O2S — CID 26788092

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)c(C)n2n1
InChIInChI=1S/C22H28N6O2S/c1-12-8-13(2)20(14(3)9-12)24-18(29)11-27(6)19(30)10-17-15(4)23-21-25-22(31-7)26-28(21)16(17)5/h8-9H,10-11H2,1-7H3,(H,24,29)
InChIKeyIGPRQWKRKVJZPO-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.03
Rot. Bonds6

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide (PubChem CID 26788092) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
PubChem CID26788092
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)c(C)n2n1
InChIInChI=1S/C22H28N6O2S/c1-12-8-13(2)20(14(3)9-12)24-18(29)11-27(6)19(30)10-17-15(4)23-21-25-22(31-7)26-28(21)16(17)5/h8-9H,10-11H2,1-7H3,(H,24,29)
InChIKeyIGPRQWKRKVJZPO-UHFFFAOYSA-N
XLogP3.03
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78837351
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 56540702
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-fluoro-5-methylphenyl)acetamide
CID 9455228
N-(5-chloro-2-methylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 9046544
N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 51211251
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9043043
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 26979839
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-pentan-3-ylacetamide
CID 17411353
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047267
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 24639163
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 24643554
N-(3-chloro-2,6-diethylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17496559

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide (CID 26788092) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide is CSc1nc2nc(C)c(CC(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)c(C)n2n1.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide?
The InChIKey is IGPRQWKRKVJZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-12-8-13(2)20(14(3)9-12)24-18(29)11-27(6)19(30)10-17-15(4)23-21-25-22(31-7)26-28(21)16(17)5/h8-9H,10-11H2,1-7H3,(H,24,29).
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide is sourced from PubChem (CID 26788092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).