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

C13H11N3O2S — CID 168588233

IUPAC4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(CO)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H11N3O2S/c1-19-13-15-11(10(6-14)12(18)16-13)9-4-2-8(7-17)3-5-9/h2-5,17H,7H2,1H3,(H,15,16,18)
InChIKeyGYUSJPLOQWVCDP-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.52
Rot. Bonds3

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

4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588233) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588233
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(CO)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H11N3O2S/c1-19-13-15-11(10(6-14)12(18)16-13)9-4-2-8(7-17)3-5-9/h2-5,17H,7H2,1H3,(H,15,16,18)
InChIKeyGYUSJPLOQWVCDP-UHFFFAOYSA-N
XLogP1.52
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589994
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-methylsulfanyl-6-oxo-4-[4-(propoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587973
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587988
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587775
4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590214
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588233) is 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(CO)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is GYUSJPLOQWVCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-19-13-15-11(10(6-14)12(18)16-13)9-4-2-8(7-17)3-5-9/h2-5,17H,7H2,1H3,(H,15,16,18).
What are the key properties of 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 273.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).