1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate

C15H17Br5N6O3 — CID 159283940

IUPAC1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate
SMILESCCO[13C](=O)[13CH2]Nc1ncc(Br)nc1Br.C[13C](=O)[13CH2]Br.Nc1ncc(Br)nc1Br
InChIInChI=1S/C8H9Br2N3O2.C4H3Br2N3.C3H5BrO/c1-2-15-6(14)4-12-8-7(10)13-5(9)3-11-8;5-2-1-8-4(7)3(6)9-2;1-3(5)2-4/h3H,2,4H2,1H3,(H,11,12);1H,(H2,7,8);2H2,1H3/i4+1,6+1;;2+1,3+1
InChIKeyKZGQNWIUVGIRMH-SADLMGEWSA-N
MW732.83 g/mol
LogP4.53
Rot. Bonds5

About 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate

1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate (PubChem CID 159283940) has the molecular formula C15H17Br5N6O3 and a molecular weight of 732.83 g/mol. Its IUPAC name is 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate.

Molecular Properties

Compound Name1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate
PubChem CID159283940
Molecular FormulaC15H17Br5N6O3
Molecular Weight732.83 g/mol
Exact Mass727.74
IUPAC Name1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate
SMILESCCO[13C](=O)[13CH2]Nc1ncc(Br)nc1Br.C[13C](=O)[13CH2]Br.Nc1ncc(Br)nc1Br
InChIInChI=1S/C8H9Br2N3O2.C4H3Br2N3.C3H5BrO/c1-2-15-6(14)4-12-8-7(10)13-5(9)3-11-8;5-2-1-8-4(7)3(6)9-2;1-3(5)2-4/h3H,2,4H2,1H3,(H,11,12);1H,(H2,7,8);2H2,1H3/i4+1,6+1;;2+1,3+1
InChIKeyKZGQNWIUVGIRMH-SADLMGEWSA-N
XLogP4.53
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.83
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate?
The IUPAC name of 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate (CID 159283940) is 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate.
What is the SMILES notation for 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate?
The canonical SMILES for 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate is CCO[13C](=O)[13CH2]Nc1ncc(Br)nc1Br.C[13C](=O)[13CH2]Br.Nc1ncc(Br)nc1Br.
What is the InChIKey of 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate?
The InChIKey is KZGQNWIUVGIRMH-SADLMGEWSA-N. The full InChI is InChI=1S/C8H9Br2N3O2.C4H3Br2N3.C3H5BrO/c1-2-15-6(14)4-12-8-7(10)13-5(9)3-11-8;5-2-1-8-4(7)3(6)9-2;1-3(5)2-4/h3H,2,4H2,1H3,(H,11,12);1H,(H2,7,8);2H2,1H3/i4+1,6+1;;2+1,3+1.
What are the key properties of 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate?
1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate has a molecular weight of 732.83 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate is sourced from PubChem (CID 159283940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).