1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O2 — CID 63709448

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)nc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-5-8(2)17-10(16-7)18-4-3-11(6-18,9(19)20)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyOPOQRQQRGOZYFA-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.94
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709448) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709448
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)nc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-5-8(2)17-10(16-7)18-4-3-11(6-18,9(19)20)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyOPOQRQQRGOZYFA-UHFFFAOYSA-N
XLogP1.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709448) is 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(C)nc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OPOQRQQRGOZYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-7-5-8(2)17-10(16-7)18-4-3-11(6-18,9(19)20)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,19,20).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).