ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate

C14H21BrN4O2 — CID 156701796

IUPACethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC(C)(N)CC1
InChIInChI=1S/C14H21BrN4O2/c1-4-21-13(20)10-12(17-9(2)11(15)18-10)19-7-5-14(3,16)6-8-19/h4-8,16H2,1-3H3
InChIKeyYKZHUKVJORZNTG-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.04
Rot. Bonds3

About ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate

ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate (PubChem CID 156701796) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate
PubChem CID156701796
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Nameethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC(C)(N)CC1
InChIInChI=1S/C14H21BrN4O2/c1-4-21-13(20)10-12(17-9(2)11(15)18-10)19-7-5-14(3,16)6-8-19/h4-8,16H2,1-3H3
InChIKeyYKZHUKVJORZNTG-UHFFFAOYSA-N
XLogP2.04
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate?
The IUPAC name of ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate (CID 156701796) is ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate is CCOC(=O)c1nc(Br)c(C)nc1N1CCC(C)(N)CC1.
What is the InChIKey of ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate?
The InChIKey is YKZHUKVJORZNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-4-21-13(20)10-12(17-9(2)11(15)18-10)19-7-5-14(3,16)6-8-19/h4-8,16H2,1-3H3.
What are the key properties of ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate?
ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 156701796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).