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

C19H14FN3O2S — CID 168589664

IUPAC4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2OCc2ccc(F)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H14FN3O2S/c1-26-19-22-17(15(10-21)18(24)23-19)14-4-2-3-5-16(14)25-11-12-6-8-13(20)9-7-12/h2-9H,11H2,1H3,(H,22,23,24)
InChIKeyXVZKFHUDDPYMLU-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.75
Rot. Bonds5

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

4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589664) has the molecular formula C19H14FN3O2S and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589664
Molecular FormulaC19H14FN3O2S
Molecular Weight367.41 g/mol
Exact Mass367.08
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2OCc2ccc(F)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H14FN3O2S/c1-26-19-22-17(15(10-21)18(24)23-19)14-4-2-3-5-16(14)25-11-12-6-8-13(20)9-7-12/h2-9H,11H2,1H3,(H,22,23,24)
InChIKeyXVZKFHUDDPYMLU-UHFFFAOYSA-N
XLogP3.75
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.75
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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590066
4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587730
4-(3-methoxy-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589353
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-[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-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589664) is 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2OCc2ccc(F)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is XVZKFHUDDPYMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O2S/c1-26-19-22-17(15(10-21)18(24)23-19)14-4-2-3-5-16(14)25-11-12-6-8-13(20)9-7-12/h2-9H,11H2,1H3,(H,22,23,24).
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).