2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid

C7H4BrF3N2O3 — CID 167823209

IUPAC2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(C(F)(F)F)c(Br)c1=O
InChIInChI=1S/C7H4BrF3N2O3/c8-4-5(7(9,10)11)12-2-13(6(4)16)1-3(14)15/h2H,1H2,(H,14,15)
InChIKeyMMLRCVPKENMYEL-UHFFFAOYSA-N
MW301.02 g/mol
LogP1.11
Rot. Bonds2

About 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid

2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid (PubChem CID 167823209) has the molecular formula C7H4BrF3N2O3 and a molecular weight of 301.02 g/mol. Its IUPAC name is 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
PubChem CID167823209
Molecular FormulaC7H4BrF3N2O3
Molecular Weight301.02 g/mol
Exact Mass299.94
IUPAC Name2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(C(F)(F)F)c(Br)c1=O
InChIInChI=1S/C7H4BrF3N2O3/c8-4-5(7(9,10)11)12-2-13(6(4)16)1-3(14)15/h2H,1H2,(H,14,15)
InChIKeyMMLRCVPKENMYEL-UHFFFAOYSA-N
XLogP1.11
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.02
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid (CID 167823209) is 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid is O=C(O)Cn1cnc(C(F)(F)F)c(Br)c1=O.
What is the InChIKey of 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The InChIKey is MMLRCVPKENMYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O3/c8-4-5(7(9,10)11)12-2-13(6(4)16)1-3(14)15/h2H,1H2,(H,14,15).
What are the key properties of 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid has a molecular weight of 301.02 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 167823209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).