methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate

C14H11F3N2O4S — CID 134201870

IUPACmethyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C14H11F3N2O4S/c1-23-12(20)9-5-3-8(4-6-9)10-7-11(14(15,16)17)19-13(18-10)24(2,21)22/h3-7H,1-2H3
InChIKeyCTBGCKXPDXMUGQ-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.35
Rot. Bonds3

About methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate

methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 134201870) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID134201870
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Namemethyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C14H11F3N2O4S/c1-23-12(20)9-5-3-8(4-6-9)10-7-11(14(15,16)17)19-13(18-10)24(2,21)22/h3-7H,1-2H3
InChIKeyCTBGCKXPDXMUGQ-UHFFFAOYSA-N
XLogP2.35
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
Methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201874
Methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinecarboxylate
CID 9929821
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925
methyl 4-[2-[[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]ethyl]benzoate
CID 3013245
Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylthio)pyrimidine-5-carboxylate
CID 11652673
Ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
CID 21713222
Methyl 2-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201875
Methyl 4-({[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoate
CID 2141564
4-[2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
CID 118724370
4-[(4-Methyl-6-phenylpyrimidin-2-yl)sulfonylmethyl]benzoic acid
CID 118724372

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (CID 134201870) is methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1.
What is the InChIKey of methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is CTBGCKXPDXMUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c1-23-12(20)9-5-3-8(4-6-9)10-7-11(14(15,16)17)19-13(18-10)24(2,21)22/h3-7H,1-2H3.
What are the key properties of methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate has a molecular weight of 360.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 134201870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).