tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate

C16H25BrN6O2 — CID 130183498

IUPACtert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=c1/c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(Br)cn1/C(C)=N/[H]
InChIInChI=1S/C16H25BrN6O2/c1-10(18)23-9-12(17)21-14(13(23)19)20-11-5-7-22(8-6-11)15(24)25-16(2,3)4/h9,11,18-19H,5-8H2,1-4H3,(H,20,21)/b18-10+,19-13-
InChIKeyFHAUUJIIDYJSBW-DBUPELKSSA-N
MW413.32 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate (PubChem CID 130183498) has the molecular formula C16H25BrN6O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate
PubChem CID130183498
Molecular FormulaC16H25BrN6O2
Molecular Weight413.32 g/mol
Exact Mass412.12
IUPAC Nametert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=c1/c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(Br)cn1/C(C)=N/[H]
InChIInChI=1S/C16H25BrN6O2/c1-10(18)23-9-12(17)21-14(13(23)19)20-11-5-7-22(8-6-11)15(24)25-16(2,3)4/h9,11,18-19H,5-8H2,1-4H3,(H,20,21)/b18-10+,19-13-
InChIKeyFHAUUJIIDYJSBW-DBUPELKSSA-N
XLogP2.78
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate (CID 130183498) is tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate is [H]/N=c1/c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(Br)cn1/C(C)=N/[H].
What is the InChIKey of tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is FHAUUJIIDYJSBW-DBUPELKSSA-N. The full InChI is InChI=1S/C16H25BrN6O2/c1-10(18)23-9-12(17)21-14(13(23)19)20-11-5-7-22(8-6-11)15(24)25-16(2,3)4/h9,11,18-19H,5-8H2,1-4H3,(H,20,21)/b18-10+,19-13-.
What are the key properties of tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 413.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-4-ethanimidoyl-3-iminopyrazin-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 130183498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).