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

C17H12ClF4N3O5 — CID 145100271

IUPAC3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C3=NOC(C)(C(=O)O)C3)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H12ClF4N3O5/c1-16(14(27)28)6-10(23-30-16)7-3-11(9(19)4-8(7)18)25-13(26)5-12(17(20,21)22)24(2)15(25)29/h3-5H,6H2,1-2H3,(H,27,28)
InChIKeyRMAYVECQGYDCPY-UHFFFAOYSA-N
MW449.74 g/mol
LogP2.32
Rot. Bonds3

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

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 145100271) has the molecular formula C17H12ClF4N3O5 and a molecular weight of 449.74 g/mol. Its IUPAC name is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID145100271
Molecular FormulaC17H12ClF4N3O5
Molecular Weight449.74 g/mol
Exact Mass449.04
IUPAC Name3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C3=NOC(C)(C(=O)O)C3)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H12ClF4N3O5/c1-16(14(27)28)6-10(23-30-16)7-3-11(9(19)4-8(7)18)25-13(26)5-12(17(20,21)22)24(2)15(25)29/h3-5H,6H2,1-2H3,(H,27,28)
InChIKeyRMAYVECQGYDCPY-UHFFFAOYSA-N
XLogP2.32
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 145100271) is 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C3=NOC(C)(C(=O)O)C3)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is RMAYVECQGYDCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N3O5/c1-16(14(27)28)6-10(23-30-16)7-3-11(9(19)4-8(7)18)25-13(26)5-12(17(20,21)22)24(2)15(25)29/h3-5H,6H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 449.74 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 145100271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).