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

C13H17F3N2O2 — CID 79964495

IUPAC3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(CCC(F)(F)F)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H17F3N2O2/c1-7(12(19)20)6-10-8(2)17-11(18-9(10)3)4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyFYISGGAIRYYQBR-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.85
Rot. Bonds5

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

3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 79964495) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID79964495
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(CCC(F)(F)F)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H17F3N2O2/c1-7(12(19)20)6-10-8(2)17-11(18-9(10)3)4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyFYISGGAIRYYQBR-UHFFFAOYSA-N
XLogP2.85
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.85
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]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid (CID 79964495) is 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(CCC(F)(F)F)nc(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is FYISGGAIRYYQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-7(12(19)20)6-10-8(2)17-11(18-9(10)3)4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.85, 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]-2-methylpropanoic acid is sourced from PubChem (CID 79964495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).