methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate

C13H12BrFN4O2 — CID 70995109

IUPACmethyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(CN)nc1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN4O2/c1-21-13(20)11-12(18-8(5-16)6-17-11)19-10-3-2-7(14)4-9(10)15/h2-4,6H,5,16H2,1H3,(H,18,19)
InChIKeyLGDJJHCRXUQCCA-UHFFFAOYSA-N
MW355.17 g/mol
LogP2.37
Rot. Bonds4

About methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate

methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate (PubChem CID 70995109) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate
PubChem CID70995109
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Namemethyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(CN)nc1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN4O2/c1-21-13(20)11-12(18-8(5-16)6-17-11)19-10-3-2-7(14)4-9(10)15/h2-4,6H,5,16H2,1H3,(H,18,19)
InChIKeyLGDJJHCRXUQCCA-UHFFFAOYSA-N
XLogP2.37
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate (CID 70995109) is methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate is COC(=O)c1ncc(CN)nc1Nc1ccc(Br)cc1F.
What is the InChIKey of methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate?
The InChIKey is LGDJJHCRXUQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c1-21-13(20)11-12(18-8(5-16)6-17-11)19-10-3-2-7(14)4-9(10)15/h2-4,6H,5,16H2,1H3,(H,18,19).
What are the key properties of methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate?
methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate has a molecular weight of 355.17 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-3-(4-bromo-2-fluoroanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 70995109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).