[1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium

C14H16FN2O3S+ — CID 2919809

IUPAC[1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium
SMILESC[S+](C)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H15FN2O3S/c1-21(2)11-12(18)16-14(20)17(13(11)19)8-7-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H-,16,18,19,20)/p+1
InChIKeyRBMGRBQMFWSYDN-UHFFFAOYSA-O
MW311.36 g/mol
LogP0.86
Rot. Bonds4

About [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium

[1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium (PubChem CID 2919809) has the molecular formula C14H16FN2O3S+ and a molecular weight of 311.36 g/mol. Its IUPAC name is [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium.

Molecular Properties

Compound Name[1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium
PubChem CID2919809
Molecular FormulaC14H16FN2O3S+
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name[1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium
SMILESC[S+](C)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H15FN2O3S/c1-21(2)11-12(18)16-14(20)17(13(11)19)8-7-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H-,16,18,19,20)/p+1
InChIKeyRBMGRBQMFWSYDN-UHFFFAOYSA-O
XLogP0.86
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

6-Benzyl-5-ethyl-1-(methylsulfanylmethyl)pyrimidine-2,4-dione
CID 468232
6-Benzyl-5-ethyl-1-(ethylsulfanylmethyl)pyrimidine-2,4-dione
CID 468233
6-Benzyl-1-((ethylthio)methyl)-5-isopropyluracil
CID 468235
Ammonium 1-(4-fluorobenzyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 24761182
3-methyl-6-[(2-phenylethyl)amino]pyrimidine-2,4(1H,3H)-dione
CID 385872
1,3-Dimethyl-6-(2-phenylethylamino)pyrimidine-2,4-dione
CID 777231
(5E)-5-[[3-(dimethylamino)propylamino]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 3318475
6-{[2-(4-Fluorophenyl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 146025747
6-{[2-(3-Fluorophenyl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 146025752
6-[2-(2-fluorophenyl)ethylamino]-1H-pyrimidine-2,4-dione
CID 146025755
Pyrimidine-2,4,6(1H,3H,5H)-trione, 1-(2-cyclohexenylethyl)-5-[2-(4-fluorophenyl)ethylaminomethylene]-
CID 624154
6-[(4-Fluorophenyl)methylamino]-1,3-dimethylpyrimidine-2,4-dione
CID 2826426

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium?
The IUPAC name of [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium (CID 2919809) is [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium.
What is the SMILES notation for [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium?
The canonical SMILES for [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium is C[S+](C)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium?
The InChIKey is RBMGRBQMFWSYDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15FN2O3S/c1-21(2)11-12(18)16-14(20)17(13(11)19)8-7-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H-,16,18,19,20)/p+1.
What are the key properties of [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium?
[1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium has a molecular weight of 311.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium is sourced from PubChem (CID 2919809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).