[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate

C20H15F3N2O4S — CID 18572344

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(C(F)(F)F)cc3)co2)n1
InChIInChI=1S/C20H15F3N2O4S/c1-11-7-12(2)25-19(24-11)30-10-15-8-16(26)17(9-28-15)29-18(27)13-3-5-14(6-4-13)20(21,22)23/h3-9H,10H2,1-2H3
InChIKeyJVTAHSXHLJFIPM-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.58
Rot. Bonds5

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate (PubChem CID 18572344) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate
PubChem CID18572344
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(C(F)(F)F)cc3)co2)n1
InChIInChI=1S/C20H15F3N2O4S/c1-11-7-12(2)25-19(24-11)30-10-15-8-16(26)17(9-28-15)29-18(27)13-3-5-14(6-4-13)20(21,22)23/h3-9H,10H2,1-2H3
InChIKeyJVTAHSXHLJFIPM-UHFFFAOYSA-N
XLogP4.58
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
CID 7217940
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(N,N-diethylsulfamoyl)benzoate
CID 12005826
6-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl 4-(dimethylsulfamoyl)benzoate
CID 12006176
(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035226
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
4-Cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 46905018
4-Cyanobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
CID 46905029
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 12005847
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925
(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127034724

Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate (CID 18572344) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(C(F)(F)F)cc3)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is JVTAHSXHLJFIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c1-11-7-12(2)25-19(24-11)30-10-15-8-16(26)17(9-28-15)29-18(27)13-3-5-14(6-4-13)20(21,22)23/h3-9H,10H2,1-2H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 436.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 18572344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).