2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C12H9N3OS — CID 135407280

IUPAC2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9N3OS/c1-17-12-14-10(8-5-3-2-4-6-8)9(7-13)11(16)15-12/h2-6H,1H3,(H,14,15,16)
InChIKeyQEMPGPIZKSTYKP-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.03
Rot. Bonds2

About 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135407280) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135407280
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9N3OS/c1-17-12-14-10(8-5-3-2-4-6-8)9(7-13)11(16)15-12/h2-6H,1H3,(H,14,15,16)
InChIKeyQEMPGPIZKSTYKP-UHFFFAOYSA-N
XLogP2.03
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.03
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

5-isopropyl-2-((methylthiomethyl)thio)-6-(benzyl)pyrimidin-4(1H)-one
CID 135484529
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
4-benzyl-2-(ethoxymethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 136086749
2-Amino-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
CID 135724997
2-(methylthio)-6-phenylpyrimidin-4(3H)-one
CID 135408535
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
4-(2-Fluorophenyl)-1-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 685287

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135407280) is 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is QEMPGPIZKSTYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-17-12-14-10(8-5-3-2-4-6-8)9(7-13)11(16)15-12/h2-6H,1H3,(H,14,15,16).
What are the key properties of 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 243.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135407280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).