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

C13H9BrClN3O2S — CID 168589941

IUPAC4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1c(Cl)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C13H9BrClN3O2S/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)
InChIKeyNCJDVIYEHQYLBM-UHFFFAOYSA-N
MW386.66 g/mol
LogP3.45
Rot. Bonds3

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

4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589941) has the molecular formula C13H9BrClN3O2S and a molecular weight of 386.66 g/mol. Its IUPAC name is 4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589941
Molecular FormulaC13H9BrClN3O2S
Molecular Weight386.66 g/mol
Exact Mass384.93
IUPAC Name4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1c(Cl)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C13H9BrClN3O2S/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)
InChIKeyNCJDVIYEHQYLBM-UHFFFAOYSA-N
XLogP3.45
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.66
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589941) is 4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1c(Cl)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1Br.
What is the InChIKey of 4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is NCJDVIYEHQYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O2S/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-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 386.66 g/mol, XLogP of 3.45, 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-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).