methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane

C13H18F4N2O3 — CID 145024722

IUPACmethyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCCc1nc(C)c(F)c(=O)n1CC(=O)OC
InChIInChI=1S/C11H15FN2O3.C2H3F3/c1-4-5-8-13-7(2)10(12)11(16)14(8)6-9(15)17-3;1-2(3,4)5/h4-6H2,1-3H3;1H3
InChIKeyCBZMFPYANQBAEI-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane

methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane (PubChem CID 145024722) has the molecular formula C13H18F4N2O3 and a molecular weight of 326.29 g/mol. Its IUPAC name is methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane
PubChem CID145024722
Molecular FormulaC13H18F4N2O3
Molecular Weight326.29 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCCc1nc(C)c(F)c(=O)n1CC(=O)OC
InChIInChI=1S/C11H15FN2O3.C2H3F3/c1-4-5-8-13-7(2)10(12)11(16)14(8)6-9(15)17-3;1-2(3,4)5/h4-6H2,1-3H3;1H3
InChIKeyCBZMFPYANQBAEI-UHFFFAOYSA-N
XLogP2.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane?
The IUPAC name of methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane (CID 145024722) is methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane.
What is the SMILES notation for methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane?
The canonical SMILES for methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane is CC(F)(F)F.CCCc1nc(C)c(F)c(=O)n1CC(=O)OC.
What is the InChIKey of methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane?
The InChIKey is CBZMFPYANQBAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3.C2H3F3/c1-4-5-8-13-7(2)10(12)11(16)14(8)6-9(15)17-3;1-2(3,4)5/h4-6H2,1-3H3;1H3.
What are the key properties of methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane?
methyl 2-(5-fluoro-4-methyl-6-oxo-2-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane has a molecular weight of 326.29 g/mol, XLogP of 2.38, 4 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-propylpyrimidin-1-yl)acetate;1,1,1-trifluoroethane is sourced from PubChem (CID 145024722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).