tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate

C12H16N2O3 — CID 121449097

IUPACtert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)c1cncnc1
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)5-4-10(15)9-6-13-8-14-7-9/h6-8H,4-5H2,1-3H3
InChIKeyWGQAVTOHUJSRCT-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate

tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate (PubChem CID 121449097) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate
PubChem CID121449097
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nametert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)c1cncnc1
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)5-4-10(15)9-6-13-8-14-7-9/h6-8H,4-5H2,1-3H3
InChIKeyWGQAVTOHUJSRCT-UHFFFAOYSA-N
XLogP1.78
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate?
The IUPAC name of tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate (CID 121449097) is tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate?
The canonical SMILES for tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate is CC(C)(C)OC(=O)CCC(=O)c1cncnc1.
What is the InChIKey of tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate?
The InChIKey is WGQAVTOHUJSRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)5-4-10(15)9-6-13-8-14-7-9/h6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate?
tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate is sourced from PubChem (CID 121449097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).