4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C16H15F3N2O3 — CID 5379217

IUPAC4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OC
InChIInChI=1S/C16H15F3N2O3/c1-3-24-13-8-10(5-7-12(13)23-2)4-6-11-9-14(16(17,18)19)21-15(22)20-11/h4-9H,3H2,1-2H3,(H,20,21,22)/b6-4+
InChIKeyNYUKRNDEJVNIAA-GQCTYLIASA-N
MW340.30 g/mol
LogP3.37
Rot. Bonds5

About 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 5379217) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID5379217
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OC
InChIInChI=1S/C16H15F3N2O3/c1-3-24-13-8-10(5-7-12(13)23-2)4-6-11-9-14(16(17,18)19)21-15(22)20-11/h4-9H,3H2,1-2H3,(H,20,21,22)/b6-4+
InChIKeyNYUKRNDEJVNIAA-GQCTYLIASA-N
XLogP3.37
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 5379217) is 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is CCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OC.
What is the InChIKey of 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is NYUKRNDEJVNIAA-GQCTYLIASA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-3-24-13-8-10(5-7-12(13)23-2)4-6-11-9-14(16(17,18)19)21-15(22)20-11/h4-9H,3H2,1-2H3,(H,20,21,22)/b6-4+.
What are the key properties of 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 340.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 5379217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).