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

C21H14FN3O2S — CID 168587749

IUPAC4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(C#Cc2cc(F)ccc2-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H14FN3O2S/c1-27-16-8-4-13(5-9-16)3-6-14-11-15(22)7-10-17(14)19-18(12-23)20(26)25-21(24-19)28-2/h4-5,7-11H,1-2H3,(H,24,25,26)
InChIKeyCSIORDJSXRRRGL-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.58
Rot. Bonds3

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

4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587749) has the molecular formula C21H14FN3O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587749
Molecular FormulaC21H14FN3O2S
Molecular Weight391.43 g/mol
Exact Mass391.08
IUPAC Name4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(C#Cc2cc(F)ccc2-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H14FN3O2S/c1-27-16-8-4-13(5-9-16)3-6-14-11-15(22)7-10-17(14)19-18(12-23)20(26)25-21(24-19)28-2/h4-5,7-11H,1-2H3,(H,24,25,26)
InChIKeyCSIORDJSXRRRGL-UHFFFAOYSA-N
XLogP3.58
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
CID 168588366
4-(2-hydroxy-3,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587606
4-(4-tert-butyl-2-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588781
4-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589750
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587749) is 4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(C#Cc2cc(F)ccc2-c2nc(SC)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is CSIORDJSXRRRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2S/c1-27-16-8-4-13(5-9-16)3-6-14-11-15(22)7-10-17(14)19-18(12-23)20(26)25-21(24-19)28-2/h4-5,7-11H,1-2H3,(H,24,25,26).
What are the key properties of 4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 3.58, 3 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-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).