methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate

C14H12BrFN4O3 — CID 87266877

IUPACmethyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C)c(NC=O)nc1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN4O3/c1-7-12(17-6-21)20-13(11(18-7)14(22)23-2)19-10-4-3-8(15)5-9(10)16/h3-6H,1-2H3,(H2,17,19,20,21)
InChIKeyCLCVLDFAGGFSDJ-UHFFFAOYSA-N
MW383.18 g/mol
LogP2.79
Rot. Bonds5

About methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate

methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate (PubChem CID 87266877) has the molecular formula C14H12BrFN4O3 and a molecular weight of 383.18 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate
PubChem CID87266877
Molecular FormulaC14H12BrFN4O3
Molecular Weight383.18 g/mol
Exact Mass382.01
IUPAC Namemethyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C)c(NC=O)nc1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN4O3/c1-7-12(17-6-21)20-13(11(18-7)14(22)23-2)19-10-4-3-8(15)5-9(10)16/h3-6H,1-2H3,(H2,17,19,20,21)
InChIKeyCLCVLDFAGGFSDJ-UHFFFAOYSA-N
XLogP2.79
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate (CID 87266877) is methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate is COC(=O)c1nc(C)c(NC=O)nc1Nc1ccc(Br)cc1F.
What is the InChIKey of methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate?
The InChIKey is CLCVLDFAGGFSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O3/c1-7-12(17-6-21)20-13(11(18-7)14(22)23-2)19-10-4-3-8(15)5-9(10)16/h3-6H,1-2H3,(H2,17,19,20,21).
What are the key properties of methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate?
methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate has a molecular weight of 383.18 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-fluoroanilino)-5-formamido-6-methylpyrazine-2-carboxylate is sourced from PubChem (CID 87266877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).