4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile

C19H13BrFN3O2 — CID 21089400

IUPAC4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ncn(Cc3cccc(F)c3)c(=O)c2Br)cc1
InChIInChI=1S/C19H13BrFN3O2/c20-17-18(26-11-14-6-4-13(9-22)5-7-14)23-12-24(19(17)25)10-15-2-1-3-16(21)8-15/h1-8,12H,10-11H2
InChIKeyVDXJDMMFDWVSFE-UHFFFAOYSA-N
MW414.23 g/mol
LogP3.64
Rot. Bonds5

About 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile

4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile (PubChem CID 21089400) has the molecular formula C19H13BrFN3O2 and a molecular weight of 414.23 g/mol. Its IUPAC name is 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile
PubChem CID21089400
Molecular FormulaC19H13BrFN3O2
Molecular Weight414.23 g/mol
Exact Mass413.02
IUPAC Name4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ncn(Cc3cccc(F)c3)c(=O)c2Br)cc1
InChIInChI=1S/C19H13BrFN3O2/c20-17-18(26-11-14-6-4-13(9-22)5-7-14)23-12-24(19(17)25)10-15-2-1-3-16(21)8-15/h1-8,12H,10-11H2
InChIKeyVDXJDMMFDWVSFE-UHFFFAOYSA-N
XLogP3.64
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile (CID 21089400) is 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile is N#Cc1ccc(COc2ncn(Cc3cccc(F)c3)c(=O)c2Br)cc1.
What is the InChIKey of 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile?
The InChIKey is VDXJDMMFDWVSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3O2/c20-17-18(26-11-14-6-4-13(9-22)5-7-14)23-12-24(19(17)25)10-15-2-1-3-16(21)8-15/h1-8,12H,10-11H2.
What are the key properties of 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile?
4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile has a molecular weight of 414.23 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-1-[(3-fluorophenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 21089400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).