1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

C16H23N5O2S — CID 60519748

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1nc2nc(SCC(=O)N3CC(C)OC(C)C3)nn2c(C)c1C
InChIInChI=1S/C16H23N5O2S/c1-9-6-20(7-10(2)23-9)14(22)8-24-16-18-15-17-12(4)11(3)13(5)21(15)19-16/h9-10H,6-8H2,1-5H3
InChIKeyMGVPHRKAFNEAEV-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.78
Rot. Bonds3

About 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (PubChem CID 60519748) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
PubChem CID60519748
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1nc2nc(SCC(=O)N3CC(C)OC(C)C3)nn2c(C)c1C
InChIInChI=1S/C16H23N5O2S/c1-9-6-20(7-10(2)23-9)14(22)8-24-16-18-15-17-12(4)11(3)13(5)21(15)19-16/h9-10H,6-8H2,1-5H3
InChIKeyMGVPHRKAFNEAEV-UHFFFAOYSA-N
XLogP1.78
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (CID 60519748) is 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is Cc1nc2nc(SCC(=O)N3CC(C)OC(C)C3)nn2c(C)c1C.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The InChIKey is MGVPHRKAFNEAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-9-6-20(7-10(2)23-9)14(22)8-24-16-18-15-17-12(4)11(3)13(5)21(15)19-16/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone has a molecular weight of 349.46 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 60519748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).