2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide

C18H22N6OS — CID 60597746

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)C(C)c3cccnc3)c(C)n2n1
InChIInChI=1S/C18H22N6OS/c1-11-15(13(3)24-17(20-11)21-18(22-24)26-5)9-16(25)23(4)12(2)14-7-6-8-19-10-14/h6-8,10,12H,9H2,1-5H3
InChIKeyBJHJTYSXADEZTG-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.62
Rot. Bonds5

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide (PubChem CID 60597746) has the molecular formula C18H22N6OS and a molecular weight of 370.48 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-(1-pyridin-3-ylethyl)acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide
PubChem CID60597746
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)C(C)c3cccnc3)c(C)n2n1
InChIInChI=1S/C18H22N6OS/c1-11-15(13(3)24-17(20-11)21-18(22-24)26-5)9-16(25)23(4)12(2)14-7-6-8-19-10-14/h6-8,10,12H,9H2,1-5H3
InChIKeyBJHJTYSXADEZTG-UHFFFAOYSA-N
XLogP2.62
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(1-pyridin-3-ylethyl)acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide (CID 60597746) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)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-(1-pyridin-3-ylethyl)acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide is CSc1nc2nc(C)c(CC(=O)N(C)C(C)c3cccnc3)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-(1-pyridin-3-ylethyl)acetamide?
The InChIKey is BJHJTYSXADEZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-11-15(13(3)24-17(20-11)21-18(22-24)26-5)9-16(25)23(4)12(2)14-7-6-8-19-10-14/h6-8,10,12H,9H2,1-5H3.
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-(1-pyridin-3-ylethyl)acetamide?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide has a molecular weight of 370.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 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-(1-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 60597746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).