methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate

C15H13F3N2O4S — CID 2035866

IUPACmethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N2O4S/c1-24-13(21)7-8-25(22,23)14-19-11(10-5-3-2-4-6-10)9-12(20-14)15(16,17)18/h2-6,9H,7-8H2,1H3
InChIKeyPPATVQDTOMFVOG-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate

methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate (PubChem CID 2035866) has the molecular formula C15H13F3N2O4S and a molecular weight of 374.34 g/mol. Its IUPAC name is methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
PubChem CID2035866
Molecular FormulaC15H13F3N2O4S
Molecular Weight374.34 g/mol
Exact Mass374.05
IUPAC Namemethyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N2O4S/c1-24-13(21)7-8-25(22,23)14-19-11(10-5-3-2-4-6-10)9-12(20-14)15(16,17)18/h2-6,9H,7-8H2,1H3
InChIKeyPPATVQDTOMFVOG-UHFFFAOYSA-N
XLogP2.50
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The IUPAC name of methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate (CID 2035866) is methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The InChIKey is PPATVQDTOMFVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4S/c1-24-13(21)7-8-25(22,23)14-19-11(10-5-3-2-4-6-10)9-12(20-14)15(16,17)18/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate has a molecular weight of 374.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate is sourced from PubChem (CID 2035866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).