ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate

C10H14BrN3O2 — CID 126746279

IUPACethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1ncc(C)nc1Br
InChIInChI=1S/C10H14BrN3O2/c1-4-16-10(15)7(3)14-9-8(11)13-6(2)5-12-9/h5,7H,4H2,1-3H3,(H,12,14)
InChIKeyKTSXSRXPGQPORD-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.91
Rot. Bonds4

About ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate

ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate (PubChem CID 126746279) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate
PubChem CID126746279
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Nameethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1ncc(C)nc1Br
InChIInChI=1S/C10H14BrN3O2/c1-4-16-10(15)7(3)14-9-8(11)13-6(2)5-12-9/h5,7H,4H2,1-3H3,(H,12,14)
InChIKeyKTSXSRXPGQPORD-UHFFFAOYSA-N
XLogP1.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate (CID 126746279) is ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate is CCOC(=O)C(C)Nc1ncc(C)nc1Br.
What is the InChIKey of ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate?
The InChIKey is KTSXSRXPGQPORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-4-16-10(15)7(3)14-9-8(11)13-6(2)5-12-9/h5,7H,4H2,1-3H3,(H,12,14).
What are the key properties of ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate?
ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate has a molecular weight of 288.14 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate is sourced from PubChem (CID 126746279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).