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

C13H11N3O3S2 — CID 168587492

IUPAC2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H11N3O3S2/c1-20-13-15-11(10(7-14)12(17)16-13)8-3-5-9(6-4-8)21(2,18)19/h3-6H,1-2H3,(H,15,16,17)
InChIKeyWXXYCEAWWKROQG-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.43
Rot. Bonds3

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

2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587492) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587492
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H11N3O3S2/c1-20-13-15-11(10(7-14)12(17)16-13)8-3-5-9(6-4-8)21(2,18)19/h3-6H,1-2H3,(H,15,16,17)
InChIKeyWXXYCEAWWKROQG-UHFFFAOYSA-N
XLogP1.43
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
2-methylsulfanyl-6-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588262
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588658
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588734
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587492) is 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is WXXYCEAWWKROQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c1-20-13-15-11(10(7-14)12(17)16-13)8-3-5-9(6-4-8)21(2,18)19/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).