3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid

C12H15F3N2O2 — CID 65293380

IUPAC3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(CC(F)(F)F)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-6(11(18)19)4-9-7(2)16-10(17-8(9)3)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyXTMFQTOGDUTGDW-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.46
Rot. Bonds4

About 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid

3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 65293380) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID65293380
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(CC(F)(F)F)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-6(11(18)19)4-9-7(2)16-10(17-8(9)3)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyXTMFQTOGDUTGDW-UHFFFAOYSA-N
XLogP2.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid (CID 65293380) is 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(CC(F)(F)F)nc(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is XTMFQTOGDUTGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-6(11(18)19)4-9-7(2)16-10(17-8(9)3)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65293380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).