2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid

C7H5F3N2O4 — CID 54344909

IUPAC2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C7H5F3N2O4/c8-7(9,10)3-1-12(2-4(13)14)6(16)11-5(3)15/h1H,2H2,(H,13,14)(H,11,15,16)
InChIKeyUBQARAVQYYEXIN-UHFFFAOYSA-N
MW238.12 g/mol
LogP-0.36
Rot. Bonds2

About 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid

2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid (PubChem CID 54344909) has the molecular formula C7H5F3N2O4 and a molecular weight of 238.12 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid
PubChem CID54344909
Molecular FormulaC7H5F3N2O4
Molecular Weight238.12 g/mol
Exact Mass238.02
IUPAC Name2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C7H5F3N2O4/c8-7(9,10)3-1-12(2-4(13)14)6(16)11-5(3)15/h1H,2H2,(H,13,14)(H,11,15,16)
InChIKeyUBQARAVQYYEXIN-UHFFFAOYSA-N
XLogP-0.36
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 853753
2-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 1378560
5-Fluorouracil-acetic acid
CID 12844136
n3-Carboxymethylthymine
CID 15747554
2-(5-Fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 13711759
N-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carbonyl)glycine
CID 15725928
2-Fluoro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 81297160
2,2-Diamino-2-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]acetic acid
CID 123276710
1-(2,2-Dihydroxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 156864838
Ethyl 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetate
CID 169084304
5-Fluoro-2,4-dioxopyrimidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175982806
(5-cyano-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 21453656

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid (CID 54344909) is 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid is O=C(O)Cn1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The InChIKey is UBQARAVQYYEXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4/c8-7(9,10)3-1-12(2-4(13)14)6(16)11-5(3)15/h1H,2H2,(H,13,14)(H,11,15,16).
What are the key properties of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid has a molecular weight of 238.12 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 54344909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).