4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H9BrFN3O2S — CID 168588855

IUPAC4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1c(F)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C13H9BrFN3O2S/c1-20-11-8(14)3-6(4-9(11)15)10-7(5-16)12(19)18-13(17-10)21-2/h3-4H,1-2H3,(H,17,18,19)
InChIKeyHGRQBASARGIOJF-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.94
Rot. Bonds3

About 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588855) has the molecular formula C13H9BrFN3O2S and a molecular weight of 370.20 g/mol. Its IUPAC name is 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588855
Molecular FormulaC13H9BrFN3O2S
Molecular Weight370.20 g/mol
Exact Mass368.96
IUPAC Name4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1c(F)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C13H9BrFN3O2S/c1-20-11-8(14)3-6(4-9(11)15)10-7(5-16)12(19)18-13(17-10)21-2/h3-4H,1-2H3,(H,17,18,19)
InChIKeyHGRQBASARGIOJF-UHFFFAOYSA-N
XLogP2.94
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588855) is 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1c(F)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1Br.
What is the InChIKey of 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HGRQBASARGIOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O2S/c1-20-11-8(14)3-6(4-9(11)15)10-7(5-16)12(19)18-13(17-10)21-2/h3-4H,1-2H3,(H,17,18,19).
What are the key properties of 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 370.20 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).