[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate

C17H11BrN2O4S — CID 16805942

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2
InChIKeyOOHUMMYCLSHXAL-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.70
Rot. Bonds5

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate (PubChem CID 16805942) has the molecular formula C17H11BrN2O4S and a molecular weight of 419.26 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate
PubChem CID16805942
Molecular FormulaC17H11BrN2O4S
Molecular Weight419.26 g/mol
Exact Mass417.96
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2
InChIKeyOOHUMMYCLSHXAL-UHFFFAOYSA-N
XLogP3.70
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl cinnamate
CID 7217955
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
CID 7217990
[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-[(pyrimidin-2-ylthio)methyl]benzoate
CID 715507
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 16194671
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylbenzoate
CID 7217856
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 3-methylbenzoate
CID 7217859
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
CID 7217862
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
CID 7217913

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate (CID 16805942) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Br)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate?
The InChIKey is OOHUMMYCLSHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate has a molecular weight of 419.26 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-bromobenzoate is sourced from PubChem (CID 16805942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).