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

C14H12BrFN4O3 — CID 59140176

IUPACmethyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(CNC=O)nc1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN4O3/c1-23-14(22)12-13(19-9(6-18-12)5-17-7-21)20-11-3-2-8(15)4-10(11)16/h2-4,6-7H,5H2,1H3,(H,17,21)(H,19,20)
InChIKeyJZJYTLKUWMDNOG-UHFFFAOYSA-N
MW383.18 g/mol
LogP2.15
Rot. Bonds6

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

methyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate (PubChem CID 59140176) 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-(formamidomethyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate
PubChem CID59140176
Molecular FormulaC14H12BrFN4O3
Molecular Weight383.18 g/mol
Exact Mass382.01
IUPAC Namemethyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(CNC=O)nc1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN4O3/c1-23-14(22)12-13(19-9(6-18-12)5-17-7-21)20-11-3-2-8(15)4-10(11)16/h2-4,6-7H,5H2,1H3,(H,17,21)(H,19,20)
InChIKeyJZJYTLKUWMDNOG-UHFFFAOYSA-N
XLogP2.15
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 52.15
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-(formamidomethyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate (CID 59140176) is methyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate is COC(=O)c1ncc(CNC=O)nc1Nc1ccc(Br)cc1F.
What is the InChIKey of methyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate?
The InChIKey is JZJYTLKUWMDNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O3/c1-23-14(22)12-13(19-9(6-18-12)5-17-7-21)20-11-3-2-8(15)4-10(11)16/h2-4,6-7H,5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of methyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate?
methyl 3-(4-bromo-2-fluoroanilino)-5-(formamidomethyl)pyrazine-2-carboxylate has a molecular weight of 383.18 g/mol, XLogP of 2.15, 6 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-(formamidomethyl)pyrazine-2-carboxylate is sourced from PubChem (CID 59140176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).