4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H12FN3O2S — CID 168589485

IUPAC4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H12FN3O2S/c1-25-18-21-16(15(10-20)17(23)22-18)11-2-6-13(7-3-11)24-14-8-4-12(19)5-9-14/h2-9H,1H3,(H,21,22,23)
InChIKeyVUKKWSBTMLYOQI-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.96
Rot. Bonds4

About 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589485) has the molecular formula C18H12FN3O2S and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589485
Molecular FormulaC18H12FN3O2S
Molecular Weight353.38 g/mol
Exact Mass353.06
IUPAC Name4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H12FN3O2S/c1-25-18-21-16(15(10-20)17(23)22-18)11-2-6-13(7-3-11)24-14-8-4-12(19)5-9-14/h2-9H,1H3,(H,21,22,23)
InChIKeyVUKKWSBTMLYOQI-UHFFFAOYSA-N
XLogP3.96
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168590233
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
2-methylsulfanyl-6-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588262
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589485) is 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VUKKWSBTMLYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2S/c1-25-18-21-16(15(10-20)17(23)22-18)11-2-6-13(7-3-11)24-14-8-4-12(19)5-9-14/h2-9H,1H3,(H,21,22,23).
What are the key properties of 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 353.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).