4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H10ClN3OS — CID 135667133

IUPAC4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H10ClN3OS/c1-2-19-13-16-11(10(7-15)12(18)17-13)8-3-5-9(14)6-4-8/h3-6H,2H2,1H3,(H,16,17,18)
InChIKeySYZJUQFHOBKQJT-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.07
Rot. Bonds3

About 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135667133) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135667133
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H10ClN3OS/c1-2-19-13-16-11(10(7-15)12(18)17-13)8-3-5-9(14)6-4-8/h3-6H,2H2,1H3,(H,16,17,18)
InChIKeySYZJUQFHOBKQJT-UHFFFAOYSA-N
XLogP3.07
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.07
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-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135667133) is 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is SYZJUQFHOBKQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c1-2-19-13-16-11(10(7-15)12(18)17-13)8-3-5-9(14)6-4-8/h3-6H,2H2,1H3,(H,16,17,18).
What are the key properties of 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 291.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135667133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).