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

C16H10ClF4N3O5 — CID 146310862

IUPAC3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C16H10ClF4N3O5/c1-15(13(26)27)5-9(23-29-15)6-2-10(8(18)3-7(6)17)24-12(25)4-11(16(19,20)21)22-14(24)28/h2-4H,5H2,1H3,(H,22,28)(H,26,27)
InChIKeySUIUFJROUKMAGC-UHFFFAOYSA-N
MW435.72 g/mol
LogP2.30
Rot. Bonds3

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

3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 146310862) has the molecular formula C16H10ClF4N3O5 and a molecular weight of 435.72 g/mol. Its IUPAC name is 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID146310862
Molecular FormulaC16H10ClF4N3O5
Molecular Weight435.72 g/mol
Exact Mass435.02
IUPAC Name3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C16H10ClF4N3O5/c1-15(13(26)27)5-9(23-29-15)6-2-10(8(18)3-7(6)17)24-12(25)4-11(16(19,20)21)22-14(24)28/h2-4H,5H2,1H3,(H,22,28)(H,26,27)
InChIKeySUIUFJROUKMAGC-UHFFFAOYSA-N
XLogP2.30
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 146310862) is 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is SUIUFJROUKMAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O5/c1-15(13(26)27)5-9(23-29-15)6-2-10(8(18)3-7(6)17)24-12(25)4-11(16(19,20)21)22-14(24)28/h2-4H,5H2,1H3,(H,22,28)(H,26,27).
What are the key properties of 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 435.72 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 146310862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).