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

C10H9ClF4N2O3 — CID 129197974

IUPAC2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O
InChIInChI=1S/C10H9ClF4N2O3/c11-8-7(12)9(20)17(4-6(18)19)5(16-8)2-1-3-10(13,14)15/h1-4H2,(H,18,19)
InChIKeyPYFFEQNZKRSYTE-UHFFFAOYSA-N
MW316.64 g/mol
LogP2.01
Rot. Bonds5

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

2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid (PubChem CID 129197974) has the molecular formula C10H9ClF4N2O3 and a molecular weight of 316.64 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid
PubChem CID129197974
Molecular FormulaC10H9ClF4N2O3
Molecular Weight316.64 g/mol
Exact Mass316.02
IUPAC Name2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O
InChIInChI=1S/C10H9ClF4N2O3/c11-8-7(12)9(20)17(4-6(18)19)5(16-8)2-1-3-10(13,14)15/h1-4H2,(H,18,19)
InChIKeyPYFFEQNZKRSYTE-UHFFFAOYSA-N
XLogP2.01
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.64
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid (CID 129197974) is 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O.
What is the InChIKey of 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid?
The InChIKey is PYFFEQNZKRSYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4N2O3/c11-8-7(12)9(20)17(4-6(18)19)5(16-8)2-1-3-10(13,14)15/h1-4H2,(H,18,19).
What are the key properties of 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid?
2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid has a molecular weight of 316.64 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 129197974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).