5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one

C23H18FN3O2S — CID 135703022

IUPAC5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCOc2ccccc2)nc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O2S/c24-18-8-6-16(7-9-18)20-21(17-10-12-25-13-11-17)26-23(27-22(20)28)30-15-14-29-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,26,27,28)
InChIKeyCTZFGEUKZGVDSP-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.81
Rot. Bonds7

About 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one

5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135703022) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135703022
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCOc2ccccc2)nc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O2S/c24-18-8-6-16(7-9-18)20-21(17-10-12-25-13-11-17)26-23(27-22(20)28)30-15-14-29-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,26,27,28)
InChIKeyCTZFGEUKZGVDSP-UHFFFAOYSA-N
XLogP4.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
CID 135415843
6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575452
2-(2-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 2718104
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135413886
3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile
CID 60515613
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
5-(4-fluorophenyl)-2-(4-phenylbutan-2-ylamino)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135703020
2-[3-(4-methylphenoxy)propylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135893095
2-[2-(2-chlorophenyl)ethylamino]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135703021
3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687724
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575454

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135703022) is 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one is O=c1[nH]c(SCCOc2ccccc2)nc(-c2ccncc2)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is CTZFGEUKZGVDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c24-18-8-6-16(7-9-18)20-21(17-10-12-25-13-11-17)26-23(27-22(20)28)30-15-14-29-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,26,27,28).
What are the key properties of 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 419.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135703022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).