5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

C15H15F3N2O3S — CID 139759371

IUPAC5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1cc(Cc2c(C(F)(F)F)nc(SC)n(C)c2=O)ccc1O
InChIInChI=1S/C15H15F3N2O3S/c1-20-13(22)9(12(15(16,17)18)19-14(20)24-3)6-8-4-5-10(21)11(7-8)23-2/h4-5,7,21H,6H2,1-3H3
InChIKeyFABOOSKSVLKIQC-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.83
Rot. Bonds4

About 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139759371) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139759371
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1cc(Cc2c(C(F)(F)F)nc(SC)n(C)c2=O)ccc1O
InChIInChI=1S/C15H15F3N2O3S/c1-20-13(22)9(12(15(16,17)18)19-14(20)24-3)6-8-4-5-10(21)11(7-8)23-2/h4-5,7,21H,6H2,1-3H3
InChIKeyFABOOSKSVLKIQC-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139759371) is 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is COc1cc(Cc2c(C(F)(F)F)nc(SC)n(C)c2=O)ccc1O.
What is the InChIKey of 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FABOOSKSVLKIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-20-13(22)9(12(15(16,17)18)19-14(20)24-3)6-8-4-5-10(21)11(7-8)23-2/h4-5,7,21H,6H2,1-3H3.
What are the key properties of 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 360.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139759371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).