2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid

C11H13F3N2O4 — CID 136842488

IUPAC2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C11H13F3N2O4/c1-6-7(4-9(17)18)10(19)16-8(15-6)2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyGLWJBIHMMSEIAX-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.83
Rot. Bonds6

About 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid

2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136842488) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
PubChem CID136842488
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C11H13F3N2O4/c1-6-7(4-9(17)18)10(19)16-8(15-6)2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyGLWJBIHMMSEIAX-UHFFFAOYSA-N
XLogP0.83
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid (CID 136842488) is 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid is Cc1nc(CCOCC(F)(F)F)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is GLWJBIHMMSEIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-6-7(4-9(17)18)10(19)16-8(15-6)2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid?
2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 294.23 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136842488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).