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

C12H15F3N2O2 — CID 79964411

IUPAC2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCC(F)(F)F)nc(C)c1C(C)C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-6(11(18)19)10-7(2)16-9(17-8(10)3)4-5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyXZABQZGOSGHHLK-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.78
Rot. Bonds4

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

2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid (PubChem CID 79964411) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
PubChem CID79964411
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCC(F)(F)F)nc(C)c1C(C)C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-6(11(18)19)10-7(2)16-9(17-8(10)3)4-5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyXZABQZGOSGHHLK-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid (CID 79964411) is 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid is Cc1nc(CCC(F)(F)F)nc(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is XZABQZGOSGHHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-6(11(18)19)10-7(2)16-9(17-8(10)3)4-5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 79964411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).