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

C16H18BN3O4S — CID 168590177

IUPAC[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid
SMILESCSc1nc(-c2cc(C)cc(B(O)O)c2OC(C)C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H18BN3O4S/c1-8(2)24-14-10(5-9(3)6-12(14)17(22)23)13-11(7-18)15(21)20-16(19-13)25-4/h5-6,8,22-23H,1-4H3,(H,19,20,21)
InChIKeyAXBXHCPLBZNHES-UHFFFAOYSA-N
MW359.22 g/mol
LogP0.81
Rot. Bonds5

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

[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid (PubChem CID 168590177) has the molecular formula C16H18BN3O4S and a molecular weight of 359.22 g/mol. Its IUPAC name is [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid
PubChem CID168590177
Molecular FormulaC16H18BN3O4S
Molecular Weight359.22 g/mol
Exact Mass359.11
IUPAC Name[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid
SMILESCSc1nc(-c2cc(C)cc(B(O)O)c2OC(C)C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H18BN3O4S/c1-8(2)24-14-10(5-9(3)6-12(14)17(22)23)13-11(7-18)15(21)20-16(19-13)25-4/h5-6,8,22-23H,1-4H3,(H,19,20,21)
InChIKeyAXBXHCPLBZNHES-UHFFFAOYSA-N
XLogP0.81
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[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)-4-methylphenyl]boronic acid
CID 168588207
4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588166
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
4-[5-methyl-2-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588060
2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile
CID 168589938
4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588527
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589904
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245
4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587604
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid?
The IUPAC name of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid (CID 168590177) is [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid.
What is the SMILES notation for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid?
The canonical SMILES for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid is CSc1nc(-c2cc(C)cc(B(O)O)c2OC(C)C)c(C#N)c(=O)[nH]1.
What is the InChIKey of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid?
The InChIKey is AXBXHCPLBZNHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN3O4S/c1-8(2)24-14-10(5-9(3)6-12(14)17(22)23)13-11(7-18)15(21)20-16(19-13)25-4/h5-6,8,22-23H,1-4H3,(H,19,20,21).
What are the key properties of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid?
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid has a molecular weight of 359.22 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid is sourced from PubChem (CID 168590177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).