tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate

C12H18N2O4 — CID 71663892

IUPACtert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate
SMILESCOc1ncc(CC(=O)OC(C)(C)C)c(OC)n1
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-9(15)6-8-7-13-11(17-5)14-10(8)16-4/h7H,6H2,1-5H3
InChIKeyHREDVXQNCZKTHN-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate

tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate (PubChem CID 71663892) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate
PubChem CID71663892
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nametert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate
SMILESCOc1ncc(CC(=O)OC(C)(C)C)c(OC)n1
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-9(15)6-8-7-13-11(17-5)14-10(8)16-4/h7H,6H2,1-5H3
InChIKeyHREDVXQNCZKTHN-UHFFFAOYSA-N
XLogP1.38
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate?
The IUPAC name of tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate (CID 71663892) is tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate is COc1ncc(CC(=O)OC(C)(C)C)c(OC)n1.
What is the InChIKey of tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate?
The InChIKey is HREDVXQNCZKTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-9(15)6-8-7-13-11(17-5)14-10(8)16-4/h7H,6H2,1-5H3.
What are the key properties of tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate?
tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate has a molecular weight of 254.29 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-dimethoxypyrimidin-5-yl)acetate is sourced from PubChem (CID 71663892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).