[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid

C17H17BClN3O2S — CID 90112233

IUPAC[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(B(O)O)cc1
InChIInChI=1S/C17H17BClN3O2S/c1-3-13-10(2)20-17(14-8-9-15(19)25-14)22-16(13)21-12-6-4-11(5-7-12)18(23)24/h4-9,23-24H,3H2,1-2H3,(H,20,21,22)
InChIKeyWQUZKFZLBNVQNB-UHFFFAOYSA-N
MW373.67 g/mol
LogP3.15
Rot. Bonds5

About [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid

[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid (PubChem CID 90112233) has the molecular formula C17H17BClN3O2S and a molecular weight of 373.67 g/mol. Its IUPAC name is [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid
PubChem CID90112233
Molecular FormulaC17H17BClN3O2S
Molecular Weight373.67 g/mol
Exact Mass373.08
IUPAC Name[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(B(O)O)cc1
InChIInChI=1S/C17H17BClN3O2S/c1-3-13-10(2)20-17(14-8-9-15(19)25-14)22-16(13)21-12-6-4-11(5-7-12)18(23)24/h4-9,23-24H,3H2,1-2H3,(H,20,21,22)
InChIKeyWQUZKFZLBNVQNB-UHFFFAOYSA-N
XLogP3.15
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.67
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid?
The IUPAC name of [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid (CID 90112233) is [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid.
What is the SMILES notation for [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid?
The canonical SMILES for [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid?
The InChIKey is WQUZKFZLBNVQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BClN3O2S/c1-3-13-10(2)20-17(14-8-9-15(19)25-14)22-16(13)21-12-6-4-11(5-7-12)18(23)24/h4-9,23-24H,3H2,1-2H3,(H,20,21,22).
What are the key properties of [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid?
[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid has a molecular weight of 373.67 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]boronic acid is sourced from PubChem (CID 90112233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).