6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

C12H11F3N2O4 — CID 71257331

IUPAC6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C1CCC(Oc2cc(C(=O)O)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)11-16-8(10(19)20)5-9(17-11)21-7-3-1-6(18)2-4-7/h5,7H,1-4H2,(H,19,20)
InChIKeyJKAJWRZNMSNLPK-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.08
Rot. Bonds3

About 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 71257331) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID71257331
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C1CCC(Oc2cc(C(=O)O)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)11-16-8(10(19)20)5-9(17-11)21-7-3-1-6(18)2-4-7/h5,7H,1-4H2,(H,19,20)
InChIKeyJKAJWRZNMSNLPK-UHFFFAOYSA-N
XLogP2.08
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4,4-Difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate
CID 23020219
6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 71257503
4-{[6-(Hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257597
4-[6-(1-Hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71258313
6-Methoxy-2-(trifluoromethyl)-4-pyrimidinecarboxylic acid
CID 83822724
Methyl 2-chloro-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
CID 89115022
4-[6-(1-Hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 89412231
Methyl 2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
CID 153217797
6-(2-Fluoroethoxy)pyrimidine-4-carboxylic acid
CID 166038660
Methyl 6-methoxy-2-(trifluoromethyl)pyrimidine-4-carboxylate
CID 171692259
2,4-Diethoxypyrimidine-6-carboxylic acid
CID 82254266
6-Ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 83896939

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 71257331) is 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is O=C1CCC(Oc2cc(C(=O)O)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is JKAJWRZNMSNLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)11-16-8(10(19)20)5-9(17-11)21-7-3-1-6(18)2-4-7/h5,7H,1-4H2,(H,19,20).
What are the key properties of 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 304.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxocyclohexyl)oxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71257331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).