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

C19H12BrF2N3O2 — CID 21089089

IUPAC2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C19H12BrF2N3O2/c20-17-18(27-10-14-5-6-15(21)7-16(14)22)24-11-25(19(17)26)9-13-4-2-1-3-12(13)8-23/h1-7,11H,9-10H2
InChIKeyPNVGFPZCLIVNDU-UHFFFAOYSA-N
MW432.22 g/mol
LogP3.78
Rot. Bonds5

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

2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 21089089) has the molecular formula C19H12BrF2N3O2 and a molecular weight of 432.22 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID21089089
Molecular FormulaC19H12BrF2N3O2
Molecular Weight432.22 g/mol
Exact Mass431.01
IUPAC Name2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C19H12BrF2N3O2/c20-17-18(27-10-14-5-6-15(21)7-16(14)22)24-11-25(19(17)26)9-13-4-2-1-3-12(13)8-23/h1-7,11H,9-10H2
InChIKeyPNVGFPZCLIVNDU-UHFFFAOYSA-N
XLogP3.78
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.22
LogP ≤ 53.78
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]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 21089089) is 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cnc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is PNVGFPZCLIVNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2N3O2/c20-17-18(27-10-14-5-6-15(21)7-16(14)22)24-11-25(19(17)26)9-13-4-2-1-3-12(13)8-23/h1-7,11H,9-10H2.
What are the key properties of 2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 432.22 g/mol, XLogP of 3.78, 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]-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 21089089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).