6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one

C16H15F3N2O4 — CID 5349680

IUPAC6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/c1cc(C(F)(F)F)[nH]c(=O)n1
InChIInChI=1S/C16H15F3N2O4/c1-23-11-8-13(25-3)12(24-2)6-9(11)4-5-10-7-14(16(17,18)19)21-15(22)20-10/h4-8H,1-3H3,(H,20,21,22)/b5-4+
InChIKeyBFUFQLNGGUMYSI-SNAWJCMRSA-N
MW356.30 g/mol
LogP2.98
Rot. Bonds5

About 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one

6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one (PubChem CID 5349680) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one
PubChem CID5349680
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Name6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/c1cc(C(F)(F)F)[nH]c(=O)n1
InChIInChI=1S/C16H15F3N2O4/c1-23-11-8-13(25-3)12(24-2)6-9(11)4-5-10-7-14(16(17,18)19)21-15(22)20-10/h4-8H,1-3H3,(H,20,21,22)/b5-4+
InChIKeyBFUFQLNGGUMYSI-SNAWJCMRSA-N
XLogP2.98
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one (CID 5349680) is 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one is COc1cc(OC)c(OC)cc1/C=C/c1cc(C(F)(F)F)[nH]c(=O)n1.
What is the InChIKey of 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one?
The InChIKey is BFUFQLNGGUMYSI-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-23-11-8-13(25-3)12(24-2)6-9(11)4-5-10-7-14(16(17,18)19)21-15(22)20-10/h4-8H,1-3H3,(H,20,21,22)/b5-4+.
What are the key properties of 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one?
6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one has a molecular weight of 356.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 5349680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).