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

C18H16F4N2O6 — CID 169156804

IUPAC2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid
SMILESCc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1C(=O)OC(C)(C)C(=O)O
InChIInChI=1S/C18H16F4N2O6/c1-8-5-10(19)11(6-9(8)14(26)30-17(2,3)15(27)28)24-13(25)7-12(18(20,21)22)23(4)16(24)29/h5-7H,1-4H3,(H,27,28)
InChIKeyBVFALVSOFLAHEI-UHFFFAOYSA-N
MW432.33 g/mol
LogP2.02
Rot. Bonds4

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

2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid (PubChem CID 169156804) has the molecular formula C18H16F4N2O6 and a molecular weight of 432.33 g/mol. Its IUPAC name is 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid
PubChem CID169156804
Molecular FormulaC18H16F4N2O6
Molecular Weight432.33 g/mol
Exact Mass432.09
IUPAC Name2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid
SMILESCc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1C(=O)OC(C)(C)C(=O)O
InChIInChI=1S/C18H16F4N2O6/c1-8-5-10(19)11(6-9(8)14(26)30-17(2,3)15(27)28)24-13(25)7-12(18(20,21)22)23(4)16(24)29/h5-7H,1-4H3,(H,27,28)
InChIKeyBVFALVSOFLAHEI-UHFFFAOYSA-N
XLogP2.02
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate
CID 169156776
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694
N-(tert-butylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620565
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid
CID 151095401
[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 150812769
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042412

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid (CID 169156804) is 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid is Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1C(=O)OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid?
The InChIKey is BVFALVSOFLAHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O6/c1-8-5-10(19)11(6-9(8)14(26)30-17(2,3)15(27)28)24-13(25)7-12(18(20,21)22)23(4)16(24)29/h5-7H,1-4H3,(H,27,28).
What are the key properties of 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid?
2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid has a molecular weight of 432.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 169156804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).