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

C12H15F3N2O4 — CID 63828817

IUPAC2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCOCC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C12H15F3N2O4/c1-7-9(5-10(18)19)8(2)17(11(20)16-7)3-4-21-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyCFHMKZZMCHWFTQ-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.07
Rot. Bonds6

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

2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid (PubChem CID 63828817) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid
PubChem CID63828817
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCOCC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C12H15F3N2O4/c1-7-9(5-10(18)19)8(2)17(11(20)16-7)3-4-21-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyCFHMKZZMCHWFTQ-UHFFFAOYSA-N
XLogP1.07
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid (CID 63828817) is 2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CCOCC(F)(F)F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid?
The InChIKey is CFHMKZZMCHWFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-7-9(5-10(18)19)8(2)17(11(20)16-7)3-4-21-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid has a molecular weight of 308.26 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 63828817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).