(2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid

C12H15F3N4O2 — CID 170155566

IUPAC(2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1C(=O)O
InChIInChI=1S/C12H15F3N4O2/c1-7-5-18(6-8(2)19(7)11(20)21)9-3-16-10(17-4-9)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+
InChIKeySVHWLTMIFBSPMO-OCAPTIKFSA-N
MW304.27 g/mol
LogP2.07
Rot. Bonds1

About (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid

(2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 170155566) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid
PubChem CID170155566
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1C(=O)O
InChIInChI=1S/C12H15F3N4O2/c1-7-5-18(6-8(2)19(7)11(20)21)9-3-16-10(17-4-9)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+
InChIKeySVHWLTMIFBSPMO-OCAPTIKFSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid (CID 170155566) is (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid is C[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1C(=O)O.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is SVHWLTMIFBSPMO-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-7-5-18(6-8(2)19(7)11(20)21)9-3-16-10(17-4-9)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid?
(2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170155566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).