3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid

C13H17F3N2O3 — CID 103150070

IUPAC3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCOCC(F)(F)F)nc(C)c1CCC(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-8-10(3-4-12(19)20)9(2)18-11(17-8)5-6-21-7-13(14,15)16/h3-7H2,1-2H3,(H,19,20)
InChIKeyBRAFSWDAYDXIMQ-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.23
Rot. Bonds7

About 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid

3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid (PubChem CID 103150070) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid
PubChem CID103150070
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCOCC(F)(F)F)nc(C)c1CCC(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-8-10(3-4-12(19)20)9(2)18-11(17-8)5-6-21-7-13(14,15)16/h3-7H2,1-2H3,(H,19,20)
InChIKeyBRAFSWDAYDXIMQ-UHFFFAOYSA-N
XLogP2.23
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.23
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 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid (CID 103150070) is 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid is Cc1nc(CCOCC(F)(F)F)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is BRAFSWDAYDXIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-8-10(3-4-12(19)20)9(2)18-11(17-8)5-6-21-7-13(14,15)16/h3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 306.28 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 103150070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).