ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate

C13H19FN2O4 — CID 22420759

IUPACethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate
SMILESCCOC(=O)C(F)(c1nc(OC)cc(OC)n1)C(C)C
InChIInChI=1S/C13H19FN2O4/c1-6-20-12(17)13(14,8(2)3)11-15-9(18-4)7-10(16-11)19-5/h7-8H,6H2,1-5H3
InChIKeyUQFYQHQAQBJRAK-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate

ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate (PubChem CID 22420759) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate
PubChem CID22420759
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Nameethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate
SMILESCCOC(=O)C(F)(c1nc(OC)cc(OC)n1)C(C)C
InChIInChI=1S/C13H19FN2O4/c1-6-20-12(17)13(14,8(2)3)11-15-9(18-4)7-10(16-11)19-5/h7-8H,6H2,1-5H3
InChIKeyUQFYQHQAQBJRAK-UHFFFAOYSA-N
XLogP1.88
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate?
The IUPAC name of ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate (CID 22420759) is ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate is CCOC(=O)C(F)(c1nc(OC)cc(OC)n1)C(C)C.
What is the InChIKey of ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate?
The InChIKey is UQFYQHQAQBJRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-6-20-12(17)13(14,8(2)3)11-15-9(18-4)7-10(16-11)19-5/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate?
ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate has a molecular weight of 286.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate is sourced from PubChem (CID 22420759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).