[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid

C13H12BN3O3S — CID 168588207

IUPAC[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid
SMILESCSc1nc(-c2cc(B(O)O)ccc2C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H12BN3O3S/c1-7-3-4-8(14(19)20)5-9(7)11-10(6-15)12(18)17-13(16-11)21-2/h3-5,19-20H,1-2H3,(H,16,17,18)
InChIKeyPBZKAHMCZZIPAX-UHFFFAOYSA-N
MW301.14 g/mol
LogP0.02
Rot. Bonds3

About [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid

[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid (PubChem CID 168588207) has the molecular formula C13H12BN3O3S and a molecular weight of 301.14 g/mol. Its IUPAC name is [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid
PubChem CID168588207
Molecular FormulaC13H12BN3O3S
Molecular Weight301.14 g/mol
Exact Mass301.07
IUPAC Name[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid
SMILESCSc1nc(-c2cc(B(O)O)ccc2C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H12BN3O3S/c1-7-3-4-8(14(19)20)5-9(7)11-10(6-15)12(18)17-13(16-11)21-2/h3-5,19-20H,1-2H3,(H,16,17,18)
InChIKeyPBZKAHMCZZIPAX-UHFFFAOYSA-N
XLogP0.02
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
CID 168588366
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid
CID 168590177
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
4-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588203
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589904
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid
CID 168590154
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590069

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid?
The IUPAC name of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid (CID 168588207) is [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid.
What is the SMILES notation for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid?
The canonical SMILES for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid is CSc1nc(-c2cc(B(O)O)ccc2C)c(C#N)c(=O)[nH]1.
What is the InChIKey of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid?
The InChIKey is PBZKAHMCZZIPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BN3O3S/c1-7-3-4-8(14(19)20)5-9(7)11-10(6-15)12(18)17-13(16-11)21-2/h3-5,19-20H,1-2H3,(H,16,17,18).
What are the key properties of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid?
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid has a molecular weight of 301.14 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid is sourced from PubChem (CID 168588207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).