ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate

C12H14N4O3 — CID 79475386

IUPACethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc(-c2ncccn2)no1
InChIInChI=1S/C12H14N4O3/c1-3-8(12(17)18-4-2)11-15-10(16-19-11)9-13-6-5-7-14-9/h5-8H,3-4H2,1-2H3
InChIKeyNUDXRPNSSGXUGT-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.58
Rot. Bonds5

About ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate

ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate (PubChem CID 79475386) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
PubChem CID79475386
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Nameethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc(-c2ncccn2)no1
InChIInChI=1S/C12H14N4O3/c1-3-8(12(17)18-4-2)11-15-10(16-19-11)9-13-6-5-7-14-9/h5-8H,3-4H2,1-2H3
InChIKeyNUDXRPNSSGXUGT-UHFFFAOYSA-N
XLogP1.58
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The IUPAC name of ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate (CID 79475386) is ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate.
What is the SMILES notation for ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The canonical SMILES for ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate is CCOC(=O)C(CC)c1nc(-c2ncccn2)no1.
What is the InChIKey of ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The InChIKey is NUDXRPNSSGXUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-8(12(17)18-4-2)11-15-10(16-19-11)9-13-6-5-7-14-9/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate has a molecular weight of 262.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate is sourced from PubChem (CID 79475386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).