2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one

C18H13F3N2O2S — CID 139907623

IUPAC2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)F)cc(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-26-17-22-15(18(19,20)21)11-16(24)23(17)12-7-9-14(10-8-12)25-13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyPFORSYAHLVKPAT-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.77
Rot. Bonds4

About 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one

2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907623) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907623
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)F)cc(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-26-17-22-15(18(19,20)21)11-16(24)23(17)12-7-9-14(10-8-12)25-13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyPFORSYAHLVKPAT-UHFFFAOYSA-N
XLogP4.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 139907623) is 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one is CSc1nc(C(F)(F)F)cc(=O)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is PFORSYAHLVKPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-26-17-22-15(18(19,20)21)11-16(24)23(17)12-7-9-14(10-8-12)25-13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 378.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).