2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C17H13F3N2OS — CID 17420105

IUPAC2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSCc2ccccc2C(F)(F)F)nc2ccccn12
InChIInChI=1S/C17H13F3N2OS/c18-17(19,20)14-6-2-1-5-12(14)10-24-11-13-9-16(23)22-8-4-3-7-15(22)21-13/h1-9H,10-11H2
InChIKeyUJRJBWIICGCLDE-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.15
Rot. Bonds4

About 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 17420105) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID17420105
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSCc2ccccc2C(F)(F)F)nc2ccccn12
InChIInChI=1S/C17H13F3N2OS/c18-17(19,20)14-6-2-1-5-12(14)10-24-11-13-9-16(23)22-8-4-3-7-15(22)21-13/h1-9H,10-11H2
InChIKeyUJRJBWIICGCLDE-UHFFFAOYSA-N
XLogP4.15
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 17420105) is 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSCc2ccccc2C(F)(F)F)nc2ccccn12.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UJRJBWIICGCLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c18-17(19,20)14-6-2-1-5-12(14)10-24-11-13-9-16(23)22-8-4-3-7-15(22)21-13/h1-9H,10-11H2.
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 350.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 17420105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).