methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate

C10H14BrN3O2 — CID 103249596

IUPACmethyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCc1cnc(C)cn1
InChIInChI=1S/C10H14BrN3O2/c1-7-3-14-8(5-13-7)4-12-6-9(11)10(15)16-2/h3,5,9,12H,4,6H2,1-2H3
InChIKeyQGXACPQDCHLUPA-UHFFFAOYSA-N
MW288.14 g/mol
LogP0.81
Rot. Bonds5

About methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate

methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate (PubChem CID 103249596) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate
PubChem CID103249596
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Namemethyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCc1cnc(C)cn1
InChIInChI=1S/C10H14BrN3O2/c1-7-3-14-8(5-13-7)4-12-6-9(11)10(15)16-2/h3,5,9,12H,4,6H2,1-2H3
InChIKeyQGXACPQDCHLUPA-UHFFFAOYSA-N
XLogP0.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate (CID 103249596) is methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate is COC(=O)C(Br)CNCc1cnc(C)cn1.
What is the InChIKey of methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate?
The InChIKey is QGXACPQDCHLUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-7-3-14-8(5-13-7)4-12-6-9(11)10(15)16-2/h3,5,9,12H,4,6H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate?
methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate has a molecular weight of 288.14 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate is sourced from PubChem (CID 103249596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).