2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid

C12H15F3N2O3 — CID 103150068

IUPAC2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid
SMILESCc1nc(CCOCC(F)(F)F)nc(C)c1CC(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-7-9(5-11(18)19)8(2)17-10(16-7)3-4-20-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyQLPSKWJDLMIKPA-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.84
Rot. Bonds6

About 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid

2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid (PubChem CID 103150068) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid
PubChem CID103150068
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid
SMILESCc1nc(CCOCC(F)(F)F)nc(C)c1CC(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-7-9(5-11(18)19)8(2)17-10(16-7)3-4-20-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyQLPSKWJDLMIKPA-UHFFFAOYSA-N
XLogP1.84
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
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-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid (CID 103150068) is 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid is Cc1nc(CCOCC(F)(F)F)nc(C)c1CC(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid?
The InChIKey is QLPSKWJDLMIKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-7-9(5-11(18)19)8(2)17-10(16-7)3-4-20-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid has a molecular weight of 292.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 103150068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).