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

C12H9ClN4 — CID 107635174

IUPAC3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile
SMILESCc1ccc(Cl)c(Nc2nccnc2C#N)c1
InChIInChI=1S/C12H9ClN4/c1-8-2-3-9(13)10(6-8)17-12-11(7-14)15-4-5-16-12/h2-6H,1H3,(H,16,17)
InChIKeyPHLNOLGWXBFRQO-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.05
Rot. Bonds2

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

3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile (PubChem CID 107635174) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile
PubChem CID107635174
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile
SMILESCc1ccc(Cl)c(Nc2nccnc2C#N)c1
InChIInChI=1S/C12H9ClN4/c1-8-2-3-9(13)10(6-8)17-12-11(7-14)15-4-5-16-12/h2-6H,1H3,(H,16,17)
InChIKeyPHLNOLGWXBFRQO-UHFFFAOYSA-N
XLogP3.05
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(2-chloro-5-methylanilino)pyridine-4-carbonitrile
CID 107635144
2-(2-chloro-5-methylanilino)pyrimidine-4-carbonitrile
CID 107635202
3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile
CID 62684354
3-(5-chloro-2-methoxyanilino)pyrazine-2-carbonitrile
CID 62684861
3-(2,4,6-trimethylanilino)pyrazine-2-carbonitrile
CID 62684183
3-(2,6-dichloroanilino)pyrazine-2-carbonitrile
CID 65467092
3-[4-(4-cyanophenoxy)-2-methylanilino]pyrazine-2-carbonitrile
CID 133284166
3-(2-chloro-4,6-difluoroanilino)pyrazine-2-carbonitrile
CID 83087195
4-(2-chloro-5-methylanilino)quinoline-3-carbonitrile
CID 107635172
2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile
CID 107056680
3-(4-ethyl-3-methylanilino)pyrazine-2-carbonitrile
CID 113346577
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile?
The IUPAC name of 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile (CID 107635174) is 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile is Cc1ccc(Cl)c(Nc2nccnc2C#N)c1.
What is the InChIKey of 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile?
The InChIKey is PHLNOLGWXBFRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c1-8-2-3-9(13)10(6-8)17-12-11(7-14)15-4-5-16-12/h2-6H,1H3,(H,16,17).
What are the key properties of 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile?
3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile has a molecular weight of 244.69 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylanilino)pyrazine-2-carbonitrile is sourced from PubChem (CID 107635174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).