1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid

C11H13F3N4O2 — CID 56708327

IUPAC1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
SMILESCN1CCN(c2nccc(C(F)(F)F)n2)CC1C(=O)O
InChIInChI=1S/C11H13F3N4O2/c1-17-4-5-18(6-7(17)9(19)20)10-15-3-2-8(16-10)11(12,13)14/h2-3,7H,4-6H2,1H3,(H,19,20)
InChIKeyLNGSRELTHOLYLM-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.70
Rot. Bonds2

About 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid

1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid (PubChem CID 56708327) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
PubChem CID56708327
Molecular FormulaC11H13F3N4O2
Molecular Weight290.24 g/mol
Exact Mass290.10
IUPAC Name1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
SMILESCN1CCN(c2nccc(C(F)(F)F)n2)CC1C(=O)O
InChIInChI=1S/C11H13F3N4O2/c1-17-4-5-18(6-7(17)9(19)20)10-15-3-2-8(16-10)11(12,13)14/h2-3,7H,4-6H2,1H3,(H,19,20)
InChIKeyLNGSRELTHOLYLM-UHFFFAOYSA-N
XLogP0.70
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,4-Dimethylpiperazin-2-yl)methoxy]-4-(trifluoromethyl)pyrimidine
CID 172437603
2-{4-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazino}ethan-1-ol
CID 2795979
(E)-4-oxo-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-enoic acid
CID 5712241
2-[2-Methoxyethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 53587475
methyl (2R,6R)-6-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholine-2-carboxylate
CID 121537358
propan-2-yl (2S)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanoate
CID 125131329
2-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetamide
CID 47156635
3-Methyl-2-oxo-1-[6-(trifluoromethyl)-4-pyrimidinyl]-4-imidazolidinecarboxylic acid hydrochloride salt
CID 67103401
3-Methyl-2-oxo-1-[6-(trifluoromethyl)-4-pyrimidinyl]-4-imidazolidinecarboxylic acid
CID 67103402
1,1-Dimethylethyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-imidazolidinecarboxylate
CID 67103411
3-Methyl-2-oxo-1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-imidazolidinecarboxylic acid
CID 67103550
Ethyl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67366226

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid (CID 56708327) is 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid is CN1CCN(c2nccc(C(F)(F)F)n2)CC1C(=O)O.
What is the InChIKey of 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The InChIKey is LNGSRELTHOLYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-17-4-5-18(6-7(17)9(19)20)10-15-3-2-8(16-10)11(12,13)14/h2-3,7H,4-6H2,1H3,(H,19,20).
What are the key properties of 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56708327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).