methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

C19H14F2N2O2S — CID 174678678

IUPACmethyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nccc(-c3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C19H14F2N2O2S/c1-25-18(24)13-4-2-12(3-5-13)11-26-19-22-9-8-17(23-19)14-6-7-15(20)16(21)10-14/h2-10H,11H2,1H3
InChIKeyIMZBGXLXTDLTNA-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.50
Rot. Bonds5

About methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 174678678) has the molecular formula C19H14F2N2O2S and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID174678678
Molecular FormulaC19H14F2N2O2S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Namemethyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nccc(-c3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C19H14F2N2O2S/c1-25-18(24)13-4-2-12(3-5-13)11-26-19-22-9-8-17(23-19)14-6-7-15(20)16(21)10-14/h2-10H,11H2,1H3
InChIKeyIMZBGXLXTDLTNA-UHFFFAOYSA-N
XLogP4.50
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

GW1100
CID 11692123
4-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 963556
3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
Methyl 2-(2-pyrimidin-2-ylthioacetylamino)benzoate
CID 936506
Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate
CID 16011264
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
Methyl 2-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 901165
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
Methyl 4-[(pyrimidin-2-ylthio)methyl]benzoate
CID 715507
Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
CID 90041495

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 174678678) is methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nccc(-c3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is IMZBGXLXTDLTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O2S/c1-25-18(24)13-4-2-12(3-5-13)11-26-19-22-9-8-17(23-19)14-6-7-15(20)16(21)10-14/h2-10H,11H2,1H3.
What are the key properties of methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 372.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3,4-difluorophenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 174678678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).