[5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate

C12H17ClN2O2 — CID 15914213

IUPAC[5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate
SMILESCC(=O)Oc1nc(C(C)C)c(Cl)nc1C(C)C
InChIInChI=1S/C12H17ClN2O2/c1-6(2)9-11(13)14-10(7(3)4)12(15-9)17-8(5)16/h6-7H,1-5H3
InChIKeyVPLNATPUEHVGDC-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.30
Rot. Bonds3

About [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate

[5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate (PubChem CID 15914213) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate.

Molecular Properties

Compound Name[5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate
PubChem CID15914213
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name[5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate
SMILESCC(=O)Oc1nc(C(C)C)c(Cl)nc1C(C)C
InChIInChI=1S/C12H17ClN2O2/c1-6(2)9-11(13)14-10(7(3)4)12(15-9)17-8(5)16/h6-7H,1-5H3
InChIKeyVPLNATPUEHVGDC-UHFFFAOYSA-N
XLogP3.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate?
The IUPAC name of [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate (CID 15914213) is [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate.
What is the SMILES notation for [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate?
The canonical SMILES for [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate is CC(=O)Oc1nc(C(C)C)c(Cl)nc1C(C)C.
What is the InChIKey of [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate?
The InChIKey is VPLNATPUEHVGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-6(2)9-11(13)14-10(7(3)4)12(15-9)17-8(5)16/h6-7H,1-5H3.
What are the key properties of [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate?
[5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate has a molecular weight of 256.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3,6-di(propan-2-yl)pyrazin-2-yl] acetate is sourced from PubChem (CID 15914213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).