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

C21H20N2O4S — CID 7217870

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-21(2,3)15-7-5-14(6-8-15)19(25)27-18-12-26-16(11-17(18)24)13-28-20-22-9-4-10-23-20/h4-12H,13H2,1-3H3
InChIKeyDGRXKDFFRATIOS-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.24
Rot. Bonds5

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate (PubChem CID 7217870) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate
PubChem CID7217870
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-21(2,3)15-7-5-14(6-8-15)19(25)27-18-12-26-16(11-17(18)24)13-28-20-22-9-4-10-23-20/h4-12H,13H2,1-3H3
InChIKeyDGRXKDFFRATIOS-UHFFFAOYSA-N
XLogP4.24
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.24
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-Methyl-3-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
CID 7217946
4-Methyl-3-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 7217947
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 12006032
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

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate (CID 7217870) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate?
The InChIKey is DGRXKDFFRATIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-21(2,3)15-7-5-14(6-8-15)19(25)27-18-12-26-16(11-17(18)24)13-28-20-22-9-4-10-23-20/h4-12H,13H2,1-3H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate has a molecular weight of 396.47 g/mol, XLogP of 4.24, 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-tert-butylbenzoate is sourced from PubChem (CID 7217870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).