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

C17H14ClF3N2O6 — CID 11327995

IUPAC2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)OC(C)(C)C(=O)O)c2)c1=O
InChIInChI=1S/C17H14ClF3N2O6/c1-16(2,14(26)27)29-13(25)9-6-8(4-5-10(9)18)23-12(24)7-11(17(19,20)21)22(3)15(23)28/h4-7H,1-3H3,(H,26,27)
InChIKeyVXHXJKCQOGHORX-UHFFFAOYSA-N
MW434.75 g/mol
LogP2.23
Rot. Bonds4

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

2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid (PubChem CID 11327995) has the molecular formula C17H14ClF3N2O6 and a molecular weight of 434.75 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid
PubChem CID11327995
Molecular FormulaC17H14ClF3N2O6
Molecular Weight434.75 g/mol
Exact Mass434.05
IUPAC Name2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)OC(C)(C)C(=O)O)c2)c1=O
InChIInChI=1S/C17H14ClF3N2O6/c1-16(2,14(26)27)29-13(25)9-6-8(4-5-10(9)18)23-12(24)7-11(17(19,20)21)22(3)15(23)28/h4-7H,1-3H3,(H,26,27)
InChIKeyVXHXJKCQOGHORX-UHFFFAOYSA-N
XLogP2.23
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.75
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid (CID 11327995) is 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)OC(C)(C)C(=O)O)c2)c1=O.
What is the InChIKey of 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid?
The InChIKey is VXHXJKCQOGHORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O6/c1-16(2,14(26)27)29-13(25)9-6-8(4-5-10(9)18)23-12(24)7-11(17(19,20)21)22(3)15(23)28/h4-7H,1-3H3,(H,26,27).
What are the key properties of 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid?
2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid has a molecular weight of 434.75 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 11327995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).