2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile

C20H14BrF2N3O2 — CID 21089281

IUPAC2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H14BrF2N3O2/c21-18-19(28-11-15-4-5-16(22)9-17(15)23)25-12-26(20(18)27)10-14-3-1-2-13(8-14)6-7-24/h1-5,8-9,12H,6,10-11H2
InChIKeyDHBPKVJPCABDMS-UHFFFAOYSA-N
MW446.25 g/mol
LogP3.98
Rot. Bonds6

About 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile

2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile (PubChem CID 21089281) has the molecular formula C20H14BrF2N3O2 and a molecular weight of 446.25 g/mol. Its IUPAC name is 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile
PubChem CID21089281
Molecular FormulaC20H14BrF2N3O2
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC Name2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H14BrF2N3O2/c21-18-19(28-11-15-4-5-16(22)9-17(15)23)25-12-26(20(18)27)10-14-3-1-2-13(8-14)6-7-24/h1-5,8-9,12H,6,10-11H2
InChIKeyDHBPKVJPCABDMS-UHFFFAOYSA-N
XLogP3.98
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile (CID 21089281) is 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile is N#CCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile?
The InChIKey is DHBPKVJPCABDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N3O2/c21-18-19(28-11-15-4-5-16(22)9-17(15)23)25-12-26(20(18)27)10-14-3-1-2-13(8-14)6-7-24/h1-5,8-9,12H,6,10-11H2.
What are the key properties of 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile?
2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile has a molecular weight of 446.25 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 21089281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).