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

C13H9BrFN3OS — CID 168588465

IUPAC4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(CBr)c(F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9BrFN3OS/c1-20-13-17-11(9(6-16)12(19)18-13)7-2-3-8(5-14)10(15)4-7/h2-4H,5H2,1H3,(H,17,18,19)
InChIKeyFRLWPSGPADNIQS-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.06
Rot. Bonds3

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

4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588465) has the molecular formula C13H9BrFN3OS and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588465
Molecular FormulaC13H9BrFN3OS
Molecular Weight354.20 g/mol
Exact Mass352.96
IUPAC Name4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(CBr)c(F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9BrFN3OS/c1-20-13-17-11(9(6-16)12(19)18-13)7-2-3-8(5-14)10(15)4-7/h2-4H,5H2,1H3,(H,17,18,19)
InChIKeyFRLWPSGPADNIQS-UHFFFAOYSA-N
XLogP3.06
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587941
4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587923
4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587816
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855
4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588404
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
4-[3-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588465) is 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(CBr)c(F)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FRLWPSGPADNIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3OS/c1-20-13-17-11(9(6-16)12(19)18-13)7-2-3-8(5-14)10(15)4-7/h2-4H,5H2,1H3,(H,17,18,19).
What are the key properties of 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 354.20 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).