3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid

C13H15F3N2O3 — CID 106217031

IUPAC3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(C2(C(F)(F)F)CC2)c(C)c1CCC(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-7-9(3-4-10(19)20)8(2)18(11(21)17-7)12(5-6-12)13(14,15)16/h3-6H2,1-2H3,(H,19,20)
InChIKeyAFQQFZFWKWBAMA-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.93
Rot. Bonds4

About 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid

3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid (PubChem CID 106217031) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid
PubChem CID106217031
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(C2(C(F)(F)F)CC2)c(C)c1CCC(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-7-9(3-4-10(19)20)8(2)18(11(21)17-7)12(5-6-12)13(14,15)16/h3-6H2,1-2H3,(H,19,20)
InChIKeyAFQQFZFWKWBAMA-UHFFFAOYSA-N
XLogP1.93
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid (CID 106217031) is 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(C2(C(F)(F)F)CC2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is AFQQFZFWKWBAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-7-9(3-4-10(19)20)8(2)18(11(21)17-7)12(5-6-12)13(14,15)16/h3-6H2,1-2H3,(H,19,20).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 304.27 g/mol, XLogP of 1.93, 4 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-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 106217031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).