3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one

C15H13F3N2OS — CID 118733209

IUPAC3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one
SMILESCn1c(SCCC(F)=C(F)F)nc(-c2ccccc2)cc1=O
InChIInChI=1S/C15H13F3N2OS/c1-20-13(21)9-12(10-5-3-2-4-6-10)19-15(20)22-8-7-11(16)14(17)18/h2-6,9H,7-8H2,1H3
InChIKeyCTRNWYRWYIJFTO-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.01
Rot. Bonds5

About 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one

3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one (PubChem CID 118733209) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one
PubChem CID118733209
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one
SMILESCn1c(SCCC(F)=C(F)F)nc(-c2ccccc2)cc1=O
InChIInChI=1S/C15H13F3N2OS/c1-20-13(21)9-12(10-5-3-2-4-6-10)19-15(20)22-8-7-11(16)14(17)18/h2-6,9H,7-8H2,1H3
InChIKeyCTRNWYRWYIJFTO-UHFFFAOYSA-N
XLogP4.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one?
The IUPAC name of 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one (CID 118733209) is 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one is Cn1c(SCCC(F)=C(F)F)nc(-c2ccccc2)cc1=O.
What is the InChIKey of 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one?
The InChIKey is CTRNWYRWYIJFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c1-20-13(21)9-12(10-5-3-2-4-6-10)19-15(20)22-8-7-11(16)14(17)18/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one?
3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one has a molecular weight of 326.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one is sourced from PubChem (CID 118733209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).