dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

C17H14F5N3O4S — CID 22668816

IUPACdimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1Cc1ccnc(SC)n1
InChIInChI=1S/C17H14F5N3O4S/c1-28-14(26)9-8(6-7-4-5-23-16(24-7)30-3)10(15(27)29-2)12(17(20,21)22)25-11(9)13(18)19/h4-5,13H,6H2,1-3H3
InChIKeyWDLYEOOSIZYUDP-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.71
Rot. Bonds6

About dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 22668816) has the molecular formula C17H14F5N3O4S and a molecular weight of 451.37 g/mol. Its IUPAC name is dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID22668816
Molecular FormulaC17H14F5N3O4S
Molecular Weight451.37 g/mol
Exact Mass451.06
IUPAC Namedimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1Cc1ccnc(SC)n1
InChIInChI=1S/C17H14F5N3O4S/c1-28-14(26)9-8(6-7-4-5-23-16(24-7)30-3)10(15(27)29-2)12(17(20,21)22)25-11(9)13(18)19/h4-5,13H,6H2,1-3H3
InChIKeyWDLYEOOSIZYUDP-UHFFFAOYSA-N
XLogP3.71
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

Ethyl 2-methyl-6-phenyl-4-pyrimidin-2-ylpyridine-3-carboxylate
CID 11347731
Diethyl 4-pyridin-3-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 13957665
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668789
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668850
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54483884
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 57186181
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)-sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 57301220
Methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate
CID 58992778
4-(2-Methoxy-ethyl)-2-(6-trifluoromethyl-pyridin-3-yl)-pyrimidine-5-carboxylic acid ethyl ester
CID 67072197
4-(2-Methoxy-ethyl)-2-(6-trifluoromethyl-pyridin-3-yl)-pyrimidine-5-carboxylic acid methyl ester
CID 67072239
Methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 67426657

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 22668816) is dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1Cc1ccnc(SC)n1.
What is the InChIKey of dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is WDLYEOOSIZYUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O4S/c1-28-14(26)9-8(6-7-4-5-23-16(24-7)30-3)10(15(27)29-2)12(17(20,21)22)25-11(9)13(18)19/h4-5,13H,6H2,1-3H3.
What are the key properties of dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 451.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 22668816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).