1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C15H13F3N6O2S — CID 59352835

IUPAC1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC(F)(F)F)nc2s1
InChIInChI=1S/C15H13F3N6O2S/c1-2-21-13(25)24-14-22-10-3-9(8-4-19-7-20-5-8)11(23-12(10)27-14)26-6-15(16,17)18/h3-5,7H,2,6H2,1H3,(H2,21,22,24,25)
InChIKeySRZXMAOAARZTOY-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.23
Rot. Bonds5

About 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 59352835) has the molecular formula C15H13F3N6O2S and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID59352835
Molecular FormulaC15H13F3N6O2S
Molecular Weight398.37 g/mol
Exact Mass398.08
IUPAC Name1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC(F)(F)F)nc2s1
InChIInChI=1S/C15H13F3N6O2S/c1-2-21-13(25)24-14-22-10-3-9(8-4-19-7-20-5-8)11(23-12(10)27-14)26-6-15(16,17)18/h3-5,7H,2,6H2,1H3,(H2,21,22,24,25)
InChIKeySRZXMAOAARZTOY-UHFFFAOYSA-N
XLogP3.23
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 59352835) is 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC(F)(F)F)nc2s1.
What is the InChIKey of 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is SRZXMAOAARZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O2S/c1-2-21-13(25)24-14-22-10-3-9(8-4-19-7-20-5-8)11(23-12(10)27-14)26-6-15(16,17)18/h3-5,7H,2,6H2,1H3,(H2,21,22,24,25).
What are the key properties of 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 398.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 59352835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).