2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile

C20H13ClF3N3O2 — CID 134565315

IUPAC2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile
SMILESN#CCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H13ClF3N3O2/c21-17-14(7-4-8-15(17)20(22,23)24)18-26-19(28)16(29-10-9-25)12-27(18)11-13-5-2-1-3-6-13/h1-8,12H,10-11H2
InChIKeyFPTSWUUPPFLCJL-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.53
Rot. Bonds5

About 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile

2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile (PubChem CID 134565315) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile
PubChem CID134565315
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile
SMILESN#CCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H13ClF3N3O2/c21-17-14(7-4-8-15(17)20(22,23)24)18-26-19(28)16(29-10-9-25)12-27(18)11-13-5-2-1-3-6-13/h1-8,12H,10-11H2
InChIKeyFPTSWUUPPFLCJL-UHFFFAOYSA-N
XLogP4.53
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile?
The IUPAC name of 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile (CID 134565315) is 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile is N#CCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile?
The InChIKey is FPTSWUUPPFLCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c21-17-14(7-4-8-15(17)20(22,23)24)18-26-19(28)16(29-10-9-25)12-27(18)11-13-5-2-1-3-6-13/h1-8,12H,10-11H2.
What are the key properties of 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile?
2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile has a molecular weight of 419.79 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile is sourced from PubChem (CID 134565315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).