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

C19H15FN2O4S — CID 7217908

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccccc3F)co2)n1
InChIInChI=1S/C19H15FN2O4S/c1-11-7-12(2)22-19(21-11)27-10-13-8-16(23)17(9-25-13)26-18(24)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3
InChIKeyJFOFKQBNTQODBH-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.70
Rot. Bonds5

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

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate (PubChem CID 7217908) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate
PubChem CID7217908
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccccc3F)co2)n1
InChIInChI=1S/C19H15FN2O4S/c1-11-7-12(2)22-19(21-11)27-10-13-8-16(23)17(9-25-13)26-18(24)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3
InChIKeyJFOFKQBNTQODBH-UHFFFAOYSA-N
XLogP3.70
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
[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 3-{[({[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}oxy)acetyl]amino}benzoate
CID 1136477
Methyl 2-{[({[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}oxy)acetyl]amino}benzoate
CID 1136480
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
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 12006032
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925

Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate (CID 7217908) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccccc3F)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate?
The InChIKey is JFOFKQBNTQODBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c1-11-7-12(2)22-19(21-11)27-10-13-8-16(23)17(9-25-13)26-18(24)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate has a molecular weight of 386.40 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 [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate is sourced from PubChem (CID 7217908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).