6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid

C17H17F3N4O2 — CID 122182538

IUPAC6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C17H17F3N4O2/c1-11-10-13(15(25)26)22-16(21-11)24-8-6-23(7-9-24)14-5-3-2-4-12(14)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,25,26)
InChIKeyKCJJZNLXEHBNFR-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.83
Rot. Bonds3

About 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid

6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 122182538) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID122182538
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C17H17F3N4O2/c1-11-10-13(15(25)26)22-16(21-11)24-8-6-23(7-9-24)14-5-3-2-4-12(14)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,25,26)
InChIKeyKCJJZNLXEHBNFR-UHFFFAOYSA-N
XLogP2.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid
CID 86297622
2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 86297623
6-methyl-2-((3aR,5r,6aS)-5-(2-(trifluoromethyl)phenyl)hexahydrocyclopenta(c)pyrrol-2(1H)-yl)pyrimidine-4-carboxylic acid
CID 86304601
2-(4-(2-Trifluoromethylphenyl)piperidine-1-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 118053650
2-[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 118674777
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid
CID 118674788
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 118674806
6-Methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid
CID 162654060
6-Methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162655121
2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181984
6-Methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 122182536
Methyl 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 122182537

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid (CID 122182538) is 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is KCJJZNLXEHBNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-11-10-13(15(25)26)22-16(21-11)24-8-6-23(7-9-24)14-5-3-2-4-12(14)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,25,26).
What are the key properties of 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 366.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 122182538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).