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

C12H9BFN3O3S — CID 168588366

IUPAC[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
SMILESCSc1nc(-c2cc(F)ccc2B(O)O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9BFN3O3S/c1-21-12-16-10(8(5-15)11(18)17-12)7-4-6(14)2-3-9(7)13(19)20/h2-4,19-20H,1H3,(H,16,17,18)
InChIKeyMURSLFYDZNTJOL-UHFFFAOYSA-N
MW305.10 g/mol
LogP-0.15
Rot. Bonds3

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

[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid (PubChem CID 168588366) has the molecular formula C12H9BFN3O3S and a molecular weight of 305.10 g/mol. Its IUPAC name is [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
PubChem CID168588366
Molecular FormulaC12H9BFN3O3S
Molecular Weight305.10 g/mol
Exact Mass305.04
IUPAC Name[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
SMILESCSc1nc(-c2cc(F)ccc2B(O)O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9BFN3O3S/c1-21-12-16-10(8(5-15)11(18)17-12)7-4-6(14)2-3-9(7)13(19)20/h2-4,19-20H,1H3,(H,16,17,18)
InChIKeyMURSLFYDZNTJOL-UHFFFAOYSA-N
XLogP-0.15
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 5-0.15
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

[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid
CID 168588207
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid
CID 168590177
4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588831
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-[4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587749
4-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
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

Frequently Asked Questions

What is the IUPAC name of [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid?
The IUPAC name of [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid (CID 168588366) is [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid.
What is the SMILES notation for [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid?
The canonical SMILES for [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid is CSc1nc(-c2cc(F)ccc2B(O)O)c(C#N)c(=O)[nH]1.
What is the InChIKey of [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid?
The InChIKey is MURSLFYDZNTJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BFN3O3S/c1-21-12-16-10(8(5-15)11(18)17-12)7-4-6(14)2-3-9(7)13(19)20/h2-4,19-20H,1H3,(H,16,17,18).
What are the key properties of [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid?
[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid has a molecular weight of 305.10 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid is sourced from PubChem (CID 168588366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).