methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate

C11H11ClF4N2O3 — CID 137426056

IUPACmethyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O
InChIInChI=1S/C11H11ClF4N2O3/c1-21-7(19)5-18-6(3-2-4-11(14,15)16)17-9(12)8(13)10(18)20/h2-5H2,1H3
InChIKeyGFNGVUXUOQEVMU-UHFFFAOYSA-N
MW330.67 g/mol
LogP2.09
Rot. Bonds5

About methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate

methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate (PubChem CID 137426056) has the molecular formula C11H11ClF4N2O3 and a molecular weight of 330.67 g/mol. Its IUPAC name is methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
PubChem CID137426056
Molecular FormulaC11H11ClF4N2O3
Molecular Weight330.67 g/mol
Exact Mass330.04
IUPAC Namemethyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O
InChIInChI=1S/C11H11ClF4N2O3/c1-21-7(19)5-18-6(3-2-4-11(14,15)16)17-9(12)8(13)10(18)20/h2-5H2,1H3
InChIKeyGFNGVUXUOQEVMU-UHFFFAOYSA-N
XLogP2.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.67
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate (CID 137426056) is methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate is COC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O.
What is the InChIKey of methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The InChIKey is GFNGVUXUOQEVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF4N2O3/c1-21-7(19)5-18-6(3-2-4-11(14,15)16)17-9(12)8(13)10(18)20/h2-5H2,1H3.
What are the key properties of methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate has a molecular weight of 330.67 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 137426056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).