4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C15H9FN4OS — CID 168589780

IUPAC4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)c3cccnc23)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H9FN4OS/c1-22-15-19-13(10(7-17)14(21)20-15)9-4-5-11(16)8-3-2-6-18-12(8)9/h2-6H,1H3,(H,19,20,21)
InChIKeyBAYZFACQWQCOHX-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.72
Rot. Bonds2

About 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589780) has the molecular formula C15H9FN4OS and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589780
Molecular FormulaC15H9FN4OS
Molecular Weight312.33 g/mol
Exact Mass312.05
IUPAC Name4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)c3cccnc23)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H9FN4OS/c1-22-15-19-13(10(7-17)14(21)20-15)9-4-5-11(16)8-3-2-6-18-12(8)9/h2-6H,1H3,(H,19,20,21)
InChIKeyBAYZFACQWQCOHX-UHFFFAOYSA-N
XLogP2.72
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.72
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-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588890
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588929
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589063
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589780) is 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)c3cccnc23)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is BAYZFACQWQCOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4OS/c1-22-15-19-13(10(7-17)14(21)20-15)9-4-5-11(16)8-3-2-6-18-12(8)9/h2-6H,1H3,(H,19,20,21).
What are the key properties of 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).