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

C19H13F2N3O2S — CID 168587788

IUPAC4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2OCc2ccccc2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13F2N3O2S/c1-27-19-23-17(14(9-22)18(25)24-19)13-7-6-12(20)8-16(13)26-10-11-4-2-3-5-15(11)21/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeyVNBZXJZLZDABRA-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.89
Rot. Bonds5

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

4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587788) has the molecular formula C19H13F2N3O2S and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587788
Molecular FormulaC19H13F2N3O2S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2OCc2ccccc2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13F2N3O2S/c1-27-19-23-17(14(9-22)18(25)24-19)13-7-6-12(20)8-16(13)26-10-11-4-2-3-5-15(11)21/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeyVNBZXJZLZDABRA-UHFFFAOYSA-N
XLogP3.89
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.89
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-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587932
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664
4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587730
4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587816
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-[4-[(2,3-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587820
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590066
[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
CID 168588366
4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587991
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587788) is 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)cc2OCc2ccccc2F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VNBZXJZLZDABRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O2S/c1-27-19-23-17(14(9-22)18(25)24-19)13-7-6-12(20)8-16(13)26-10-11-4-2-3-5-15(11)21/h2-8H,10H2,1H3,(H,23,24,25).
What are the key properties of 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 385.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).