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

C12H14F4N2O3 — CID 145024863

IUPACmethyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCC(F)(F)F)nc(C)c(F)c1=O
InChIInChI=1S/C12H14F4N2O3/c1-7-10(13)11(20)18(6-9(19)21-2)8(17-7)4-3-5-12(14,15)16/h3-6H2,1-2H3
InChIKeyBNUICGSXDPTQGB-UHFFFAOYSA-N
MW310.25 g/mol
LogP1.75
Rot. Bonds5

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

methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate (PubChem CID 145024863) has the molecular formula C12H14F4N2O3 and a molecular weight of 310.25 g/mol. Its IUPAC name is methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
PubChem CID145024863
Molecular FormulaC12H14F4N2O3
Molecular Weight310.25 g/mol
Exact Mass310.09
IUPAC Namemethyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCC(F)(F)F)nc(C)c(F)c1=O
InChIInChI=1S/C12H14F4N2O3/c1-7-10(13)11(20)18(6-9(19)21-2)8(17-7)4-3-5-12(14,15)16/h3-6H2,1-2H3
InChIKeyBNUICGSXDPTQGB-UHFFFAOYSA-N
XLogP1.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[4-chloro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
CID 130182689
Methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
CID 137426056
Methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane
CID 145024722
2-[5-Fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetaldehyde
CID 145024767
Methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate
CID 145024723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate (CID 145024863) is methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate is COC(=O)Cn1c(CCCC(F)(F)F)nc(C)c(F)c1=O.
What is the InChIKey of methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
The InChIKey is BNUICGSXDPTQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O3/c1-7-10(13)11(20)18(6-9(19)21-2)8(17-7)4-3-5-12(14,15)16/h3-6H2,1-2H3.
What are the key properties of methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate?
methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate has a molecular weight of 310.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-4-methyl-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 145024863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).