methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate

C13H12BrN3O2 — CID 107636036

IUPACmethyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2cccc(Br)c2C)n1
InChIInChI=1S/C13H12BrN3O2/c1-8-9(14)4-3-5-10(8)16-12-7-15-6-11(17-12)13(18)19-2/h3-7H,1-2H3,(H,16,17)
InChIKeySIRNDIKHQWTVML-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.08
Rot. Bonds3

About methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate

methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate (PubChem CID 107636036) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate
PubChem CID107636036
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Namemethyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2cccc(Br)c2C)n1
InChIInChI=1S/C13H12BrN3O2/c1-8-9(14)4-3-5-10(8)16-12-7-15-6-11(17-12)13(18)19-2/h3-7H,1-2H3,(H,16,17)
InChIKeySIRNDIKHQWTVML-UHFFFAOYSA-N
XLogP3.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate
CID 66449466
methyl 6-(2,4-dimethylanilino)pyrazine-2-carboxylate
CID 66457941
methyl 6-(4-methylanilino)pyrazine-2-carboxylate
CID 66455786
methyl 6-(2-chloro-5-methylanilino)pyrazine-2-carboxylate
CID 107636127
methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate
CID 66451689
methyl 6-(2,4-difluoroanilino)pyrazine-2-carboxylate
CID 66457948
methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate
CID 66451231
methyl 6-(4-acetamidoanilino)pyrazine-2-carboxylate
CID 66456378
methyl 6-(4-aminoanilino)pyrazine-2-carboxylate
CID 66456957
methyl 6-(2-chloro-4-iodoanilino)pyrazine-2-carboxylate
CID 107607035
methyl 6-[3-(methoxymethyl)anilino]pyrazine-2-carboxylate
CID 66451042
methyl 6-bromopyrazine-2-carboxylate
CID 52988070

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate (CID 107636036) is methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate is COC(=O)c1cncc(Nc2cccc(Br)c2C)n1.
What is the InChIKey of methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate?
The InChIKey is SIRNDIKHQWTVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-9(14)4-3-5-10(8)16-12-7-15-6-11(17-12)13(18)19-2/h3-7H,1-2H3,(H,16,17).
What are the key properties of methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate?
methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 107636036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).