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

C12H15F3N2O2 — CID 79964152

IUPAC3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCC(F)(F)F)nc(C)c1CCC(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-7-9(3-4-11(18)19)8(2)17-10(16-7)5-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyRJRVASNWGQWDGT-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.61
Rot. Bonds5

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

3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid (PubChem CID 79964152) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
PubChem CID79964152
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCC(F)(F)F)nc(C)c1CCC(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-7-9(3-4-11(18)19)8(2)17-10(16-7)5-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeyRJRVASNWGQWDGT-UHFFFAOYSA-N
XLogP2.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.61
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-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid (CID 79964152) is 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid is Cc1nc(CCC(F)(F)F)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is RJRVASNWGQWDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-7-9(3-4-11(18)19)8(2)17-10(16-7)5-6-12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.61, 5 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-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 79964152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).