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

C19H15N3OS — CID 135452311

IUPAC2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C19H15N3OS/c1-13-7-9-14(10-8-13)12-24-19-21-17(15-5-3-2-4-6-15)16(11-20)18(23)22-19/h2-10H,12H2,1H3,(H,21,22,23)
InChIKeyIGLLWSDXUQFYMI-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.91
Rot. Bonds4

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

2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135452311) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135452311
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C19H15N3OS/c1-13-7-9-14(10-8-13)12-24-19-21-17(15-5-3-2-4-6-15)16(11-20)18(23)22-19/h2-10H,12H2,1H3,(H,21,22,23)
InChIKeyIGLLWSDXUQFYMI-UHFFFAOYSA-N
XLogP3.91
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.91
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 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135452311) is 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1ccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is IGLLWSDXUQFYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-13-7-9-14(10-8-13)12-24-19-21-17(15-5-3-2-4-6-15)16(11-20)18(23)22-19/h2-10H,12H2,1H3,(H,21,22,23).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 333.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135452311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).