methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate

C13H12N2O2S — CID 715507

IUPACmethyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C13H12N2O2S/c1-17-12(16)11-5-3-10(4-6-11)9-18-13-14-7-2-8-15-13/h2-8H,9H2,1H3
InChIKeyCFLODTCSGMYDQM-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate

methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate (PubChem CID 715507) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate
PubChem CID715507
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Namemethyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C13H12N2O2S/c1-17-12(16)11-5-3-10(4-6-11)9-18-13-14-7-2-8-15-13/h2-8H,9H2,1H3
InChIKeyCFLODTCSGMYDQM-UHFFFAOYSA-N
XLogP2.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 963556
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
CID 7217990
Methyl 2-(2-pyrimidin-2-ylthioacetylamino)benzoate
CID 936506
4-Amino-2-(phenacylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 747731
3-[(2-Pyrimidinylthio)methyl]benzoic acid
CID 893783
[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
Methyl 4-[(4,6-diaminopyrimidin-2-ylthio)methyl]benzoate
CID 958878
Methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate (CID 715507) is methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSc2ncccn2)cc1.
What is the InChIKey of methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate?
The InChIKey is CFLODTCSGMYDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-17-12(16)11-5-3-10(4-6-11)9-18-13-14-7-2-8-15-13/h2-8H,9H2,1H3.
What are the key properties of methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate?
methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate has a molecular weight of 260.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 715507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).