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

C12H9ClFN3O2 — CID 66451231

IUPACmethyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C12H9ClFN3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-3-2-7(13)4-8(9)14/h2-6H,1H3,(H,16,17)
InChIKeyMTCSEJTZQBJVEQ-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.80
Rot. Bonds3

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

methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate (PubChem CID 66451231) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate
PubChem CID66451231
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Namemethyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C12H9ClFN3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-3-2-7(13)4-8(9)14/h2-6H,1H3,(H,16,17)
InChIKeyMTCSEJTZQBJVEQ-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-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate (CID 66451231) is methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate is COC(=O)c1cncc(Nc2ccc(Cl)cc2F)n1.
What is the InChIKey of methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate?
The InChIKey is MTCSEJTZQBJVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-3-2-7(13)4-8(9)14/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate?
methyl 6-(4-chloro-2-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-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 66451231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).