butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate

C12H14N4O4 — CID 52826233

IUPACbutyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate
SMILESCCCCOC(=O)Cn1c(-c2ncccn2)noc1=O
InChIInChI=1S/C12H14N4O4/c1-2-3-7-19-9(17)8-16-11(15-20-12(16)18)10-13-5-4-6-14-10/h4-6H,2-3,7-8H2,1H3
InChIKeyMEZQOXDZHMLWEV-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.64
Rot. Bonds6

About butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate

butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate (PubChem CID 52826233) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate
PubChem CID52826233
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Namebutyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate
SMILESCCCCOC(=O)Cn1c(-c2ncccn2)noc1=O
InChIInChI=1S/C12H14N4O4/c1-2-3-7-19-9(17)8-16-11(15-20-12(16)18)10-13-5-4-6-14-10/h4-6H,2-3,7-8H2,1H3
InChIKeyMEZQOXDZHMLWEV-UHFFFAOYSA-N
XLogP0.64
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate?
The IUPAC name of butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate (CID 52826233) is butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate.
What is the SMILES notation for butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate?
The canonical SMILES for butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate is CCCCOC(=O)Cn1c(-c2ncccn2)noc1=O.
What is the InChIKey of butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate?
The InChIKey is MEZQOXDZHMLWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-2-3-7-19-9(17)8-16-11(15-20-12(16)18)10-13-5-4-6-14-10/h4-6H,2-3,7-8H2,1H3.
What are the key properties of butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate?
butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate has a molecular weight of 278.27 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate is sourced from PubChem (CID 52826233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).