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

C13H11N3OS — CID 834813

IUPAC2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C13H11N3OS/c1-8-3-5-9(6-4-8)11-15-12(17)10(7-14)13(16-11)18-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyZMFDPHPAZJSGKH-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.34
Rot. Bonds2

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

2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 834813) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID834813
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C13H11N3OS/c1-8-3-5-9(6-4-8)11-15-12(17)10(7-14)13(16-11)18-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyZMFDPHPAZJSGKH-UHFFFAOYSA-N
XLogP2.34
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 834813) is 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(C)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZMFDPHPAZJSGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-8-3-5-9(6-4-8)11-15-12(17)10(7-14)13(16-11)18-2/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 834813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).