3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid

C16H13ClF4N2O4 — CID 70422199

IUPAC3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C16H13ClF4N2O4/c1-7(14(25)26)3-8-4-11(10(18)5-9(8)17)23-13(24)6-12(16(19,20)21)22(2)15(23)27/h4-7H,3H2,1-2H3,(H,25,26)
InChIKeyRDBMJBXCMVWPSS-UHFFFAOYSA-N
MW408.74 g/mol
LogP2.61
Rot. Bonds4

About 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid (PubChem CID 70422199) has the molecular formula C16H13ClF4N2O4 and a molecular weight of 408.74 g/mol. Its IUPAC name is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid
PubChem CID70422199
Molecular FormulaC16H13ClF4N2O4
Molecular Weight408.74 g/mol
Exact Mass408.05
IUPAC Name3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C16H13ClF4N2O4/c1-7(14(25)26)3-8-4-11(10(18)5-9(8)17)23-13(24)6-12(16(19,20)21)22(2)15(23)27/h4-7H,3H2,1-2H3,(H,25,26)
InChIKeyRDBMJBXCMVWPSS-UHFFFAOYSA-N
XLogP2.61
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid (CID 70422199) is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid is CC(Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is RDBMJBXCMVWPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O4/c1-7(14(25)26)3-8-4-11(10(18)5-9(8)17)23-13(24)6-12(16(19,20)21)22(2)15(23)27/h4-7H,3H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid?
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 408.74 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70422199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).