4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C14H10BrF3N2O3 — CID 2987573

IUPAC4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc(Br)c1O
InChIInChI=1S/C14H10BrF3N2O3/c1-23-10-5-7(4-9(15)12(10)21)2-3-8-6-11(14(16,17)18)20-13(22)19-8/h2-6,21H,1H3,(H,19,20,22)
InChIKeyQBSSZDASERWDQT-UHFFFAOYSA-N
MW391.14 g/mol
LogP3.44
Rot. Bonds3

About 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 2987573) has the molecular formula C14H10BrF3N2O3 and a molecular weight of 391.14 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID2987573
Molecular FormulaC14H10BrF3N2O3
Molecular Weight391.14 g/mol
Exact Mass389.98
IUPAC Name4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc(Br)c1O
InChIInChI=1S/C14H10BrF3N2O3/c1-23-10-5-7(4-9(15)12(10)21)2-3-8-6-11(14(16,17)18)20-13(22)19-8/h2-6,21H,1H3,(H,19,20,22)
InChIKeyQBSSZDASERWDQT-UHFFFAOYSA-N
XLogP3.44
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 2987573) is 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is COc1cc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc(Br)c1O.
What is the InChIKey of 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is QBSSZDASERWDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2O3/c1-23-10-5-7(4-9(15)12(10)21)2-3-8-6-11(14(16,17)18)20-13(22)19-8/h2-6,21H,1H3,(H,19,20,22).
What are the key properties of 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 391.14 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 2987573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).