4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H9Cl2N3OS — CID 136863117

IUPAC4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9Cl2N3OS/c1-2-20-13-17-11(8(6-16)12(19)18-13)7-3-4-9(14)10(15)5-7/h3-5H,2H2,1H3,(H,17,18,19)
InChIKeyUKNLEOLHPIAXND-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.73
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 136863117) has the molecular formula C13H9Cl2N3OS and a molecular weight of 326.21 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID136863117
Molecular FormulaC13H9Cl2N3OS
Molecular Weight326.21 g/mol
Exact Mass324.98
IUPAC Name4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9Cl2N3OS/c1-2-20-13-17-11(8(6-16)12(19)18-13)7-3-4-9(14)10(15)5-7/h3-5H,2H2,1H3,(H,17,18,19)
InChIKeyUKNLEOLHPIAXND-UHFFFAOYSA-N
XLogP3.73
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 136863117) is 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UKNLEOLHPIAXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3OS/c1-2-20-13-17-11(8(6-16)12(19)18-13)7-3-4-9(14)10(15)5-7/h3-5H,2H2,1H3,(H,17,18,19).
What are the key properties of 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 326.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136863117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).