2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C14H15FN6S — CID 86814385

IUPAC2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ncnc(Sc2nc3nc(C)c(C)c(C)n3n2)c1F
InChIInChI=1S/C14H15FN6S/c1-5-10-11(15)12(17-6-16-10)22-14-19-13-18-8(3)7(2)9(4)21(13)20-14/h6H,5H2,1-4H3
InChIKeyXDIZEUMCGBQRQM-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.69
Rot. Bonds3

About 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 86814385) has the molecular formula C14H15FN6S and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID86814385
Molecular FormulaC14H15FN6S
Molecular Weight318.38 g/mol
Exact Mass318.11
IUPAC Name2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ncnc(Sc2nc3nc(C)c(C)c(C)n3n2)c1F
InChIInChI=1S/C14H15FN6S/c1-5-10-11(15)12(17-6-16-10)22-14-19-13-18-8(3)7(2)9(4)21(13)20-14/h6H,5H2,1-4H3
InChIKeyXDIZEUMCGBQRQM-UHFFFAOYSA-N
XLogP2.69
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 86814385) is 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1ncnc(Sc2nc3nc(C)c(C)c(C)n3n2)c1F.
What is the InChIKey of 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XDIZEUMCGBQRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6S/c1-5-10-11(15)12(17-6-16-10)22-14-19-13-18-8(3)7(2)9(4)21(13)20-14/h6H,5H2,1-4H3.
What are the key properties of 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 86814385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).