2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile

C20H12ClFN4O2 — CID 10069236

IUPAC2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile
SMILESN#CCc1coc2cc(Oc3ccnc(Nc4ccc(F)cc4)n3)c(Cl)cc12
InChIInChI=1S/C20H12ClFN4O2/c21-16-9-15-12(5-7-23)11-27-17(15)10-18(16)28-19-6-8-24-20(26-19)25-14-3-1-13(22)2-4-14/h1-4,6,8-11H,5H2,(H,24,25,26)
InChIKeyFRPOIHDJFBSIDQ-UHFFFAOYSA-N
MW394.79 g/mol
LogP5.62
Rot. Bonds5

About 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile

2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile (PubChem CID 10069236) has the molecular formula C20H12ClFN4O2 and a molecular weight of 394.79 g/mol. Its IUPAC name is 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile
PubChem CID10069236
Molecular FormulaC20H12ClFN4O2
Molecular Weight394.79 g/mol
Exact Mass394.06
IUPAC Name2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile
SMILESN#CCc1coc2cc(Oc3ccnc(Nc4ccc(F)cc4)n3)c(Cl)cc12
InChIInChI=1S/C20H12ClFN4O2/c21-16-9-15-12(5-7-23)11-27-17(15)10-18(16)28-19-6-8-24-20(26-19)25-14-3-1-13(22)2-4-14/h1-4,6,8-11H,5H2,(H,24,25,26)
InChIKeyFRPOIHDJFBSIDQ-UHFFFAOYSA-N
XLogP5.62
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.79
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile with MolForge

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Related Compounds

4-(4-amino-2-fluorophenoxy)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 59852945
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 155526389
4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
CID 11743395
4-(4-fluorophenoxy)-N-[4-(2-methoxyethoxy)phenyl]pyrimidin-2-amine
CID 56575483
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 10045432
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
CID 107543559
4-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 56575580
4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
CID 133398012
2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
CID 66938999
4-(4-fluorophenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine
CID 56575278
2-fluoro-6-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80875389

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile?
The IUPAC name of 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile (CID 10069236) is 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile?
The canonical SMILES for 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile is N#CCc1coc2cc(Oc3ccnc(Nc4ccc(F)cc4)n3)c(Cl)cc12.
What is the InChIKey of 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile?
The InChIKey is FRPOIHDJFBSIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O2/c21-16-9-15-12(5-7-23)11-27-17(15)10-18(16)28-19-6-8-24-20(26-19)25-14-3-1-13(22)2-4-14/h1-4,6,8-11H,5H2,(H,24,25,26).
What are the key properties of 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile?
2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile has a molecular weight of 394.79 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile is sourced from PubChem (CID 10069236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).