1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N4O2 — CID 64829853

IUPAC1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1nccc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H15F3N4O2/c1-18(2)10-16-5-3-8(17-10)19-6-4-11(7-19,9(20)21)12(13,14)15/h3,5H,4,6-7H2,1-2H3,(H,20,21)
InChIKeyWMVNBTRMPLALDM-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.39
Rot. Bonds3

About 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 64829853) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID64829853
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1nccc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H15F3N4O2/c1-18(2)10-16-5-3-8(17-10)19-6-4-11(7-19,9(20)21)12(13,14)15/h3,5H,4,6-7H2,1-2H3,(H,20,21)
InChIKeyWMVNBTRMPLALDM-UHFFFAOYSA-N
XLogP1.39
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 64829853) is 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(C)c1nccc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1.
What is the InChIKey of 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WMVNBTRMPLALDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-18(2)10-16-5-3-8(17-10)19-6-4-11(7-19,9(20)21)12(13,14)15/h3,5H,4,6-7H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64829853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).