5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one

C13H11F3N2O2S — CID 1474200

IUPAC5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cnc(SCc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O2S/c1-20-10-6-17-12(18-11(10)19)21-7-8-3-2-4-9(5-8)13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyXKHRMOZVOMGDSG-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.09
Rot. Bonds4

About 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one

5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 1474200) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID1474200
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cnc(SCc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O2S/c1-20-10-6-17-12(18-11(10)19)21-7-8-3-2-4-9(5-8)13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyXKHRMOZVOMGDSG-UHFFFAOYSA-N
XLogP3.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one (CID 1474200) is 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one is COc1cnc(SCc2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XKHRMOZVOMGDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-20-10-6-17-12(18-11(10)19)21-7-8-3-2-4-9(5-8)13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19).
What are the key properties of 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one?
5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 316.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 1474200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).