2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile

C14H12FN3S — CID 78911034

IUPAC2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1nc(Sc2cccc(F)c2C#N)nc(C)c1C
InChIInChI=1S/C14H12FN3S/c1-8-9(2)17-14(18-10(8)3)19-13-6-4-5-12(15)11(13)7-16/h4-6H,1-3H3
InChIKeyXXNDIILMUNDYPU-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.56
Rot. Bonds2

About 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile

2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 78911034) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID78911034
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1nc(Sc2cccc(F)c2C#N)nc(C)c1C
InChIInChI=1S/C14H12FN3S/c1-8-9(2)17-14(18-10(8)3)19-13-6-4-5-12(15)11(13)7-16/h4-6H,1-3H3
InChIKeyXXNDIILMUNDYPU-UHFFFAOYSA-N
XLogP3.56
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (CID 78911034) is 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is Cc1nc(Sc2cccc(F)c2C#N)nc(C)c1C.
What is the InChIKey of 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is XXNDIILMUNDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c1-8-9(2)17-14(18-10(8)3)19-13-6-4-5-12(15)11(13)7-16/h4-6H,1-3H3.
What are the key properties of 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 78911034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).