4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C14H8BrF3N2O3 — CID 2844488

IUPAC4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(C=Cc2cc3c(cc2Br)OCO3)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C14H8BrF3N2O3/c15-9-5-11-10(22-6-23-11)3-7(9)1-2-8-4-12(14(16,17)18)20-13(21)19-8/h1-5H,6H2,(H,19,20,21)
InChIKeyVZRFWJSHEPJDCF-UHFFFAOYSA-N
MW389.13 g/mol
LogP3.45
Rot. Bonds2

About 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 2844488) has the molecular formula C14H8BrF3N2O3 and a molecular weight of 389.13 g/mol. Its IUPAC name is 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID2844488
Molecular FormulaC14H8BrF3N2O3
Molecular Weight389.13 g/mol
Exact Mass387.97
IUPAC Name4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(C=Cc2cc3c(cc2Br)OCO3)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C14H8BrF3N2O3/c15-9-5-11-10(22-6-23-11)3-7(9)1-2-8-4-12(14(16,17)18)20-13(21)19-8/h1-5H,6H2,(H,19,20,21)
InChIKeyVZRFWJSHEPJDCF-UHFFFAOYSA-N
XLogP3.45
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.13
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 2844488) is 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(C=Cc2cc3c(cc2Br)OCO3)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is VZRFWJSHEPJDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O3/c15-9-5-11-10(22-6-23-11)3-7(9)1-2-8-4-12(14(16,17)18)20-13(21)19-8/h1-5H,6H2,(H,19,20,21).
What are the key properties of 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 389.13 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 2844488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).