4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C19H12F3N3O2S — CID 168587816

IUPAC4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(OCc3cc(F)ccc3F)c(F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H12F3N3O2S/c1-28-19-24-17(13(8-23)18(26)25-19)10-2-5-16(15(22)7-10)27-9-11-6-12(20)3-4-14(11)21/h2-7H,9H2,1H3,(H,24,25,26)
InChIKeyMQZQUYUJHJXKDK-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.03
Rot. Bonds5

About 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587816) has the molecular formula C19H12F3N3O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587816
Molecular FormulaC19H12F3N3O2S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Name4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(OCc3cc(F)ccc3F)c(F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H12F3N3O2S/c1-28-19-24-17(13(8-23)18(26)25-19)10-2-5-16(15(22)7-10)27-9-11-6-12(20)3-4-14(11)21/h2-7H,9H2,1H3,(H,24,25,26)
InChIKeyMQZQUYUJHJXKDK-UHFFFAOYSA-N
XLogP4.03
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.03
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-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587932
4-[4-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587788
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424
4-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589016
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[4-[(2,3-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587820
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587941

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587816) is 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(OCc3cc(F)ccc3F)c(F)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MQZQUYUJHJXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2S/c1-28-19-24-17(13(8-23)18(26)25-19)10-2-5-16(15(22)7-10)27-9-11-6-12(20)3-4-14(11)21/h2-7H,9H2,1H3,(H,24,25,26).
What are the key properties of 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 403.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).