2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine

C13H23N5O2 — CID 19048649

IUPAC2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=NC(C(C)C)C(OC)=NC1CCCCN=[N+]=[N-]
InChIInChI=1S/C13H23N5O2/c1-9(2)11-13(20-4)16-10(12(17-11)19-3)7-5-6-8-15-18-14/h9-11H,5-8H2,1-4H3
InChIKeyYFUMLHQPZMNIDA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.96
Rot. Bonds6

About 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine

2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 19048649) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID19048649
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=NC(C(C)C)C(OC)=NC1CCCCN=[N+]=[N-]
InChIInChI=1S/C13H23N5O2/c1-9(2)11-13(20-4)16-10(12(17-11)19-3)7-5-6-8-15-18-14/h9-11H,5-8H2,1-4H3
InChIKeyYFUMLHQPZMNIDA-UHFFFAOYSA-N
XLogP2.96
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine (CID 19048649) is 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine is COC1=NC(C(C)C)C(OC)=NC1CCCCN=[N+]=[N-].
What is the InChIKey of 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is YFUMLHQPZMNIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)11-13(20-4)16-10(12(17-11)19-3)7-5-6-8-15-18-14/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 281.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 19048649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).