2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C18H12ClN3OS — CID 135416151

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C18H12ClN3OS/c19-15-9-5-4-8-13(15)11-24-18-21-16(12-6-2-1-3-7-12)14(10-20)17(23)22-18/h1-9H,11H2,(H,21,22,23)
InChIKeyXHGLXNUIRLXTQE-UHFFFAOYSA-N
MW353.83 g/mol
LogP4.25
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135416151) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135416151
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C18H12ClN3OS/c19-15-9-5-4-8-13(15)11-24-18-21-16(12-6-2-1-3-7-12)14(10-20)17(23)22-18/h1-9H,11H2,(H,21,22,23)
InChIKeyXHGLXNUIRLXTQE-UHFFFAOYSA-N
XLogP4.25
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 54.25
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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Related Compounds

2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136504304
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
CID 136504305
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504306
2-butylsulfanyl-4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 136504307
4-[(1R)-1-(2-chloro-6-fluoro-phenyl)ethyl]-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136624367
4-[(1R)-1-(2-chloro-6-fluoro-phenyl)ethyl]-5-methyl-2-[(1R)-1-methylpropyl]sulfanyl-1H-pyrimidin-6-one
CID 136624369
2-[(2-Chlorobenzyl)thio]-6-propylpyrimidin-4-ol
CID 135412241
4-(4-Chlorophenyl)-6-hydroxy-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 135433313
2-(Benzylsulfanyl)-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135418920
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402783

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135416151) is 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCc2ccccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is XHGLXNUIRLXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c19-15-9-5-4-8-13(15)11-24-18-21-16(12-6-2-1-3-7-12)14(10-20)17(23)22-18/h1-9H,11H2,(H,21,22,23).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 353.83 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135416151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).