4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C15H13F3N2O3 — CID 2833133

IUPAC4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C15H13F3N2O3/c1-22-11-6-4-9(7-12(11)23-2)3-5-10-8-13(15(16,17)18)20-14(21)19-10/h3-8H,1-2H3,(H,19,20,21)
InChIKeyBBWBZYBFVRVVSR-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.98
Rot. Bonds4

About 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 2833133) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID2833133
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C15H13F3N2O3/c1-22-11-6-4-9(7-12(11)23-2)3-5-10-8-13(15(16,17)18)20-14(21)19-10/h3-8H,1-2H3,(H,19,20,21)
InChIKeyBBWBZYBFVRVVSR-UHFFFAOYSA-N
XLogP2.98
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 2833133) is 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is COc1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is BBWBZYBFVRVVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-22-11-6-4-9(7-12(11)23-2)3-5-10-8-13(15(16,17)18)20-14(21)19-10/h3-8H,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 326.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 2833133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).