5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine

C7H11BrN4O — CID 15606121

IUPAC5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine
SMILESCOCCNc1nc(Br)cnc1N
InChIInChI=1S/C7H11BrN4O/c1-13-3-2-10-7-6(9)11-4-5(8)12-7/h4H,2-3H2,1H3,(H2,9,11)(H,10,12)
InChIKeyLPVMZCMPKVJLFE-UHFFFAOYSA-N
MW247.10 g/mol
LogP0.88
Rot. Bonds4

About 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine

5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine (PubChem CID 15606121) has the molecular formula C7H11BrN4O and a molecular weight of 247.10 g/mol. Its IUPAC name is 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine
PubChem CID15606121
Molecular FormulaC7H11BrN4O
Molecular Weight247.10 g/mol
Exact Mass246.01
IUPAC Name5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine
SMILESCOCCNc1nc(Br)cnc1N
InChIInChI=1S/C7H11BrN4O/c1-13-3-2-10-7-6(9)11-4-5(8)12-7/h4H,2-3H2,1H3,(H2,9,11)(H,10,12)
InChIKeyLPVMZCMPKVJLFE-UHFFFAOYSA-N
XLogP0.88
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine?
The IUPAC name of 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine (CID 15606121) is 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine.
What is the SMILES notation for 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine?
The canonical SMILES for 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine is COCCNc1nc(Br)cnc1N.
What is the InChIKey of 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine?
The InChIKey is LPVMZCMPKVJLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O/c1-13-3-2-10-7-6(9)11-4-5(8)12-7/h4H,2-3H2,1H3,(H2,9,11)(H,10,12).
What are the key properties of 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine?
5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine has a molecular weight of 247.10 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-(2-methoxyethyl)pyrazine-2,3-diamine is sourced from PubChem (CID 15606121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).