1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone

C15H13F3N2O3 — CID 153045322

IUPAC1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCOc1ccc(-c2nc(C(F)(F)F)ncc2C(C)=O)cc1OC
InChIInChI=1S/C15H13F3N2O3/c1-8(21)10-7-19-14(15(16,17)18)20-13(10)9-4-5-11(22-2)12(6-9)23-3/h4-7H,1-3H3
InChIKeyVGMLVGLTIGKDAA-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone

1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 153045322) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID153045322
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCOc1ccc(-c2nc(C(F)(F)F)ncc2C(C)=O)cc1OC
InChIInChI=1S/C15H13F3N2O3/c1-8(21)10-7-19-14(15(16,17)18)20-13(10)9-4-5-11(22-2)12(6-9)23-3/h4-7H,1-3H3
InChIKeyVGMLVGLTIGKDAA-UHFFFAOYSA-N
XLogP3.38
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 153045322) is 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone is COc1ccc(-c2nc(C(F)(F)F)ncc2C(C)=O)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is VGMLVGLTIGKDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-8(21)10-7-19-14(15(16,17)18)20-13(10)9-4-5-11(22-2)12(6-9)23-3/h4-7H,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 326.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 153045322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).