tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate

C13H20N2O2 — CID 178103322

IUPACtert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate
SMILESCC(C)c1ncc(CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H20N2O2/c1-9(2)12-14-7-10(8-15-12)6-11(16)17-13(3,4)5/h7-9H,6H2,1-5H3
InChIKeySHIDWLDLWALDNU-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate

tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate (PubChem CID 178103322) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate
PubChem CID178103322
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate
SMILESCC(C)c1ncc(CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H20N2O2/c1-9(2)12-14-7-10(8-15-12)6-11(16)17-13(3,4)5/h7-9H,6H2,1-5H3
InChIKeySHIDWLDLWALDNU-UHFFFAOYSA-N
XLogP2.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate?
The IUPAC name of tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate (CID 178103322) is tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate is CC(C)c1ncc(CC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate?
The InChIKey is SHIDWLDLWALDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)12-14-7-10(8-15-12)6-11(16)17-13(3,4)5/h7-9H,6H2,1-5H3.
What are the key properties of tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate?
tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate has a molecular weight of 236.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-propan-2-ylpyrimidin-5-yl)acetate is sourced from PubChem (CID 178103322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).