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

C14H14BN3O4S — CID 168590154

IUPAC[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid
SMILESCCOc1cc(B(O)O)cc(-c2nc(SC)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C14H14BN3O4S/c1-3-22-10-5-8(4-9(6-10)15(20)21)12-11(7-16)13(19)18-14(17-12)23-2/h4-6,20-21H,3H2,1-2H3,(H,17,18,19)
InChIKeyPVVFQUPKKBGAGP-UHFFFAOYSA-N
MW331.16 g/mol
LogP0.11
Rot. Bonds5

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

[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid (PubChem CID 168590154) has the molecular formula C14H14BN3O4S and a molecular weight of 331.16 g/mol. Its IUPAC name is [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid
PubChem CID168590154
Molecular FormulaC14H14BN3O4S
Molecular Weight331.16 g/mol
Exact Mass331.08
IUPAC Name[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid
SMILESCCOc1cc(B(O)O)cc(-c2nc(SC)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C14H14BN3O4S/c1-3-22-10-5-8(4-9(6-10)15(20)21)12-11(7-16)13(19)18-14(17-12)23-2/h4-6,20-21H,3H2,1-2H3,(H,17,18,19)
InChIKeyPVVFQUPKKBGAGP-UHFFFAOYSA-N
XLogP0.11
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 50.11
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'}

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Launch Full Analysis

Related Compounds

ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
CID 168588098
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589318
4-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587520
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid
CID 168588207
4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589244
[5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 168589820
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoic acid
CID 168589886
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[3-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid?
The IUPAC name of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid (CID 168590154) is [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid.
What is the SMILES notation for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid?
The canonical SMILES for [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid is CCOc1cc(B(O)O)cc(-c2nc(SC)[nH]c(=O)c2C#N)c1.
What is the InChIKey of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid?
The InChIKey is PVVFQUPKKBGAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BN3O4S/c1-3-22-10-5-8(4-9(6-10)15(20)21)12-11(7-16)13(19)18-14(17-12)23-2/h4-6,20-21H,3H2,1-2H3,(H,17,18,19).
What are the key properties of [3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid?
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-ethoxyphenyl]boronic acid has a molecular weight of 331.16 g/mol, XLogP of 0.11, 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-ethoxyphenyl]boronic acid is sourced from PubChem (CID 168590154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).