diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium

C15H18FN2O3S+ — CID 2927342

IUPACdiethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium
SMILESCC[S+](CC)c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H17FN2O3S/c1-3-22(4-2)12-13(19)17-15(21)18(14(12)20)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H-,17,19,20,21)/p+1
InChIKeyWTWNNZMKBPVQJZ-UHFFFAOYSA-O
MW325.38 g/mol
LogP1.45
Rot. Bonds5

About diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium

diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium (PubChem CID 2927342) has the molecular formula C15H18FN2O3S+ and a molecular weight of 325.38 g/mol. Its IUPAC name is diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium.

Molecular Properties

Compound Namediethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium
PubChem CID2927342
Molecular FormulaC15H18FN2O3S+
Molecular Weight325.38 g/mol
Exact Mass325.10
IUPAC Namediethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium
SMILESCC[S+](CC)c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H17FN2O3S/c1-3-22(4-2)12-13(19)17-15(21)18(14(12)20)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H-,17,19,20,21)/p+1
InChIKeyWTWNNZMKBPVQJZ-UHFFFAOYSA-O
XLogP1.45
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.45
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

1-Benzyl-5-fluoropyrimidine-2,4(1h,3h)-dione
CID 563429
Ammonium 1-(4-fluorobenzyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 24761182
Uracil, 5-fluoro-1-(p-fluorobenzyl)-
CID 911504
6-[(4-Fluorophenyl)methylamino]-1,3-dimethylpyrimidine-2,4-dione
CID 2826426
Cambridge id 6943365
CID 2927341
5-Methyl-1-(4-fluoro-benzyl)-1H-pyrimidine-2,4-dione
CID 5276660
1-[(3-Fluorophenyl)methyl]-5-methyl-pyrimidine-2,4-dione
CID 5276661
1-[(3,4-Difluorophenyl)methyl]-5-methyl-pyrimidine-2,4-dione
CID 5276662
6-benzyl-8-methyl-5,7-dioxo-6,7-dihydro-5H-thiazolo[3,2-c]pyrimidine-2-carboxylic acid 4-fluoro-benzylamide
CID 10137111
[1-[2-(4-Fluorophenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]-dimethylsulfanium
CID 2919809
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787250
1-[(2,6-Difluorophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 70898368

Frequently Asked Questions

What is the IUPAC name of diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium?
The IUPAC name of diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium (CID 2927342) is diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium.
What is the SMILES notation for diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium?
The canonical SMILES for diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium is CC[S+](CC)c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium?
The InChIKey is WTWNNZMKBPVQJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17FN2O3S/c1-3-22(4-2)12-13(19)17-15(21)18(14(12)20)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H-,17,19,20,21)/p+1.
What are the key properties of diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium?
diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium has a molecular weight of 325.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium is sourced from PubChem (CID 2927342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).