2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

C20H14BrF2N3O2 — CID 21089087

IUPAC2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1C#N
InChIInChI=1S/C20H14BrF2N3O2/c1-12-25-19(28-11-15-6-7-16(22)8-17(15)23)18(21)20(27)26(12)10-14-5-3-2-4-13(14)9-24/h2-8H,10-11H2,1H3
InChIKeyGSHSOGAHQGMKEK-UHFFFAOYSA-N
MW446.25 g/mol
LogP4.09
Rot. Bonds5

About 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 21089087) has the molecular formula C20H14BrF2N3O2 and a molecular weight of 446.25 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID21089087
Molecular FormulaC20H14BrF2N3O2
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC Name2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1C#N
InChIInChI=1S/C20H14BrF2N3O2/c1-12-25-19(28-11-15-6-7-16(22)8-17(15)23)18(21)20(27)26(12)10-14-5-3-2-4-13(14)9-24/h2-8H,10-11H2,1H3
InChIKeyGSHSOGAHQGMKEK-UHFFFAOYSA-N
XLogP4.09
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 21089087) is 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is GSHSOGAHQGMKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N3O2/c1-12-25-19(28-11-15-6-7-16(22)8-17(15)23)18(21)20(27)26(12)10-14-5-3-2-4-13(14)9-24/h2-8H,10-11H2,1H3.
What are the key properties of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 446.25 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 21089087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).