4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile

C13H9ClFN3O — CID 107664678

IUPAC4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile
SMILESCCc1nc(Cl)cc(Oc2ccc(C#N)cc2F)n1
InChIInChI=1S/C13H9ClFN3O/c1-2-12-17-11(14)6-13(18-12)19-10-4-3-8(7-16)5-9(10)15/h3-6H,2H2,1H3
InChIKeyGPSBDGYOMGJWDW-UHFFFAOYSA-N
MW277.69 g/mol
LogP3.50
Rot. Bonds3

About 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile

4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile (PubChem CID 107664678) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile
PubChem CID107664678
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile
SMILESCCc1nc(Cl)cc(Oc2ccc(C#N)cc2F)n1
InChIInChI=1S/C13H9ClFN3O/c1-2-12-17-11(14)6-13(18-12)19-10-4-3-8(7-16)5-9(10)15/h3-6H,2H2,1H3
InChIKeyGPSBDGYOMGJWDW-UHFFFAOYSA-N
XLogP3.50
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-2-fluorobenzonitrile
CID 80944458
4-[6-amino-2-(ethoxymethyl)pyrimidin-4-yl]oxy-3-fluorobenzonitrile
CID 107669716
4-[6-amino-2-(methoxymethyl)pyrimidin-4-yl]oxy-3-fluorobenzonitrile
CID 107669821
4-chloro-6-(4-chloro-2-methylphenoxy)-2-ethylpyrimidine
CID 80944599
3-fluoro-4-[2-methyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 107669782
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
4-chloro-2-ethyl-6-(3-fluoro-4-methylphenoxy)pyrimidine
CID 107169176
4-[(5-amino-6-ethoxy-2-pyridinyl)oxy]-3-fluorobenzonitrile
CID 107670102
2-(4-cyano-2-fluorophenoxy)pyridine-4-carbonitrile
CID 107664811
4-chloro-2-ethyl-6-naphthalen-1-yloxypyrimidine
CID 80944144
4-chloro-6-(2-chloro-5-methylphenoxy)-2-ethylpyrimidine
CID 80942843

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile?
The IUPAC name of 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile (CID 107664678) is 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile.
What is the SMILES notation for 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile?
The canonical SMILES for 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile is CCc1nc(Cl)cc(Oc2ccc(C#N)cc2F)n1.
What is the InChIKey of 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile?
The InChIKey is GPSBDGYOMGJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c1-2-12-17-11(14)6-13(18-12)19-10-4-3-8(7-16)5-9(10)15/h3-6H,2H2,1H3.
What are the key properties of 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile?
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile has a molecular weight of 277.69 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile is sourced from PubChem (CID 107664678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).