ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate

C12H17BrN4O2 — CID 107876726

IUPACethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(N)cc2Br)CC1
InChIInChI=1S/C12H17BrN4O2/c1-2-19-12(18)17-5-3-16(4-6-17)11-10(13)7-9(14)8-15-11/h7-8H,2-6,14H2,1H3
InChIKeyDSTIGQAOYNDINU-UHFFFAOYSA-N
MW329.20 g/mol
LogP1.70
Rot. Bonds2

About ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate

ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 107876726) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate
PubChem CID107876726
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Nameethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(N)cc2Br)CC1
InChIInChI=1S/C12H17BrN4O2/c1-2-19-12(18)17-5-3-16(4-6-17)11-10(13)7-9(14)8-15-11/h7-8H,2-6,14H2,1H3
InChIKeyDSTIGQAOYNDINU-UHFFFAOYSA-N
XLogP1.70
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate (CID 107876726) is ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(N)cc2Br)CC1.
What is the InChIKey of ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is DSTIGQAOYNDINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-2-19-12(18)17-5-3-16(4-6-17)11-10(13)7-9(14)8-15-11/h7-8H,2-6,14H2,1H3.
What are the key properties of ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate?
ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 329.20 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 107876726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).