methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate

C13H15ClN4O2 — CID 133333896

IUPACmethyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(Cl)c(C#N)n2)CC1
InChIInChI=1S/C13H15ClN4O2/c1-20-13(19)9-17-4-6-18(7-5-17)12-3-2-10(14)11(8-15)16-12/h2-3H,4-7,9H2,1H3
InChIKeyLJGQOPHYDYOXBV-UHFFFAOYSA-N
MW294.74 g/mol
LogP0.90
Rot. Bonds3

About methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate

methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate (PubChem CID 133333896) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate
PubChem CID133333896
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Namemethyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(Cl)c(C#N)n2)CC1
InChIInChI=1S/C13H15ClN4O2/c1-20-13(19)9-17-4-6-18(7-5-17)12-3-2-10(14)11(8-15)16-12/h2-3H,4-7,9H2,1H3
InChIKeyLJGQOPHYDYOXBV-UHFFFAOYSA-N
XLogP0.90
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate (CID 133333896) is methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(c2ccc(Cl)c(C#N)n2)CC1.
What is the InChIKey of methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate?
The InChIKey is LJGQOPHYDYOXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-20-13(19)9-17-4-6-18(7-5-17)12-3-2-10(14)11(8-15)16-12/h2-3H,4-7,9H2,1H3.
What are the key properties of methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate?
methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate has a molecular weight of 294.74 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate is sourced from PubChem (CID 133333896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).