potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate

C17H12FKN2O2S — CID 23706068

IUPACpotassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate
SMILESO=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(F)cc1.[K+]
InChIInChI=1S/C17H13FN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1
InChIKeyRYSIYBLRKLWCND-UHFFFAOYSA-M
MW366.46 g/mol
LogP-0.26
Rot. Bonds4

About potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate

potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate (PubChem CID 23706068) has the molecular formula C17H12FKN2O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate.

Molecular Properties

Compound Namepotassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate
PubChem CID23706068
Molecular FormulaC17H12FKN2O2S
Molecular Weight366.46 g/mol
Exact Mass366.02
IUPAC Namepotassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate
SMILESO=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(F)cc1.[K+]
InChIInChI=1S/C17H13FN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1
InChIKeyRYSIYBLRKLWCND-UHFFFAOYSA-M
XLogP-0.26
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052838
1-(4-Fluorophenyl)-2-(methylsulfanyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704117
6-hydroxy-3-(4-methylphenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135541177
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 1379557
N-(4-methylphenyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)thio]acetamide
CID 135408881
2-(methylthio)-3-(p-tolyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756741
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2946221
2-(diphenylamino)-6-(3-fluorophenyl)-5,6-dihydro-4H-1,3-thiazin-4-one
CID 2963673
2-(Benzylsulfanyl)-1-(4-chlorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704118
2-[(4-hydroxy-5-methyl-6-oxo-1-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135399402
N-(3,4-difluorophenyl)-2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135401758

Frequently Asked Questions

What is the IUPAC name of potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate?
The IUPAC name of potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate (CID 23706068) is potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate.
What is the SMILES notation for potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate?
The canonical SMILES for potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate is O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(F)cc1.[K+].
What is the InChIKey of potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate?
The InChIKey is RYSIYBLRKLWCND-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13FN2O2S.K/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12;/h1-10,21H,11H2;/q;+1/p-1.
What are the key properties of potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate?
potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate has a molecular weight of 366.46 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-benzylsulfanyl-1-(4-fluorophenyl)-6-oxopyrimidin-4-olate is sourced from PubChem (CID 23706068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).