3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one

C12H8F3N5OS — CID 166240620

IUPAC3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
SMILESCc1nsc2ncn(Cc3cnc(C(F)(F)F)nc3)c(=O)c12
InChIInChI=1S/C12H8F3N5OS/c1-6-8-9(22-19-6)18-5-20(10(8)21)4-7-2-16-11(17-3-7)12(13,14)15/h2-3,5H,4H2,1H3
InChIKeyFBXRAKLGLLUGOG-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.02
Rot. Bonds2

About 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one

3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one (PubChem CID 166240620) has the molecular formula C12H8F3N5OS and a molecular weight of 327.29 g/mol. Its IUPAC name is 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
PubChem CID166240620
Molecular FormulaC12H8F3N5OS
Molecular Weight327.29 g/mol
Exact Mass327.04
IUPAC Name3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
SMILESCc1nsc2ncn(Cc3cnc(C(F)(F)F)nc3)c(=O)c12
InChIInChI=1S/C12H8F3N5OS/c1-6-8-9(22-19-6)18-5-20(10(8)21)4-7-2-16-11(17-3-7)12(13,14)15/h2-3,5H,4H2,1H3
InChIKeyFBXRAKLGLLUGOG-UHFFFAOYSA-N
XLogP2.02
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one (CID 166240620) is 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one is Cc1nsc2ncn(Cc3cnc(C(F)(F)F)nc3)c(=O)c12.
What is the InChIKey of 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FBXRAKLGLLUGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5OS/c1-6-8-9(22-19-6)18-5-20(10(8)21)4-7-2-16-11(17-3-7)12(13,14)15/h2-3,5H,4H2,1H3.
What are the key properties of 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one has a molecular weight of 327.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166240620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).