3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one

C19H14BrF3N2O2 — CID 21089340

IUPAC3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccccc2C(F)(F)F)ncn1Cc1ccccc1
InChIInChI=1S/C19H14BrF3N2O2/c20-16-17(27-11-14-8-4-5-9-15(14)19(21,22)23)24-12-25(18(16)26)10-13-6-2-1-3-7-13/h1-9,12H,10-11H2
InChIKeyCHGGUDMBAWRILM-UHFFFAOYSA-N
MW439.23 g/mol
LogP4.65
Rot. Bonds5

About 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one

3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one (PubChem CID 21089340) has the molecular formula C19H14BrF3N2O2 and a molecular weight of 439.23 g/mol. Its IUPAC name is 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
PubChem CID21089340
Molecular FormulaC19H14BrF3N2O2
Molecular Weight439.23 g/mol
Exact Mass438.02
IUPAC Name3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccccc2C(F)(F)F)ncn1Cc1ccccc1
InChIInChI=1S/C19H14BrF3N2O2/c20-16-17(27-11-14-8-4-5-9-15(14)19(21,22)23)24-12-25(18(16)26)10-13-6-2-1-3-7-13/h1-9,12H,10-11H2
InChIKeyCHGGUDMBAWRILM-UHFFFAOYSA-N
XLogP4.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one?
The IUPAC name of 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one (CID 21089340) is 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one is O=c1c(Br)c(OCc2ccccc2C(F)(F)F)ncn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one?
The InChIKey is CHGGUDMBAWRILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N2O2/c20-16-17(27-11-14-8-4-5-9-15(14)19(21,22)23)24-12-25(18(16)26)10-13-6-2-1-3-7-13/h1-9,12H,10-11H2.
What are the key properties of 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one?
3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one has a molecular weight of 439.23 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).