methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate

C12H9ClFN3O2 — CID 175552010

IUPACmethyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(F)cc2)c(Cl)n1
InChIInChI=1S/C12H9ClFN3O2/c1-19-12(18)9-6-15-11(10(13)17-9)16-8-4-2-7(14)3-5-8/h2-6H,1H3,(H,15,16)
InChIKeyHOOLXKHDQMTMCA-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.80
Rot. Bonds3

About methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate

methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate (PubChem CID 175552010) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate
PubChem CID175552010
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Namemethyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(F)cc2)c(Cl)n1
InChIInChI=1S/C12H9ClFN3O2/c1-19-12(18)9-6-15-11(10(13)17-9)16-8-4-2-7(14)3-5-8/h2-6H,1H3,(H,15,16)
InChIKeyHOOLXKHDQMTMCA-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate (CID 175552010) is methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate is COC(=O)c1cnc(Nc2ccc(F)cc2)c(Cl)n1.
What is the InChIKey of methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate?
The InChIKey is HOOLXKHDQMTMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c1-19-12(18)9-6-15-11(10(13)17-9)16-8-4-2-7(14)3-5-8/h2-6H,1H3,(H,15,16).
What are the key properties of methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate?
methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate has a molecular weight of 281.67 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(4-fluoroanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 175552010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).