5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile

C12H9FN4 — CID 79049483

IUPAC5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile
SMILESCc1cc(F)cc(Nc2cnc(C#N)cn2)c1
InChIInChI=1S/C12H9FN4/c1-8-2-9(13)4-10(3-8)17-12-7-15-11(5-14)6-16-12/h2-4,6-7H,1H3,(H,16,17)
InChIKeyWPIOIQPJHUEBKW-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.54
Rot. Bonds2

About 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile

5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile (PubChem CID 79049483) has the molecular formula C12H9FN4 and a molecular weight of 228.23 g/mol. Its IUPAC name is 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile
PubChem CID79049483
Molecular FormulaC12H9FN4
Molecular Weight228.23 g/mol
Exact Mass228.08
IUPAC Name5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile
SMILESCc1cc(F)cc(Nc2cnc(C#N)cn2)c1
InChIInChI=1S/C12H9FN4/c1-8-2-9(13)4-10(3-8)17-12-7-15-11(5-14)6-16-12/h2-4,6-7H,1H3,(H,16,17)
InChIKeyWPIOIQPJHUEBKW-UHFFFAOYSA-N
XLogP2.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile?
The IUPAC name of 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile (CID 79049483) is 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile?
The canonical SMILES for 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile is Cc1cc(F)cc(Nc2cnc(C#N)cn2)c1.
What is the InChIKey of 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile?
The InChIKey is WPIOIQPJHUEBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4/c1-8-2-9(13)4-10(3-8)17-12-7-15-11(5-14)6-16-12/h2-4,6-7H,1H3,(H,16,17).
What are the key properties of 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile?
5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile has a molecular weight of 228.23 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-methylanilino)pyrazine-2-carbonitrile is sourced from PubChem (CID 79049483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).