[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid

C18H18BBrN4O3 — CID 42606754

IUPAC[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid
SMILESCCOc1ccc(Br)cc1-c1cc(Nc2ccc(B(O)O)cc2)nc(N)n1
InChIInChI=1S/C18H18BBrN4O3/c1-2-27-16-8-5-12(20)9-14(16)15-10-17(24-18(21)23-15)22-13-6-3-11(4-7-13)19(25)26/h3-10,25-26H,2H2,1H3,(H3,21,22,23,24)
InChIKeyWHSLPOPSIWHYPQ-UHFFFAOYSA-N
MW429.08 g/mol
LogP2.31
Rot. Bonds6

About [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid

[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid (PubChem CID 42606754) has the molecular formula C18H18BBrN4O3 and a molecular weight of 429.08 g/mol. Its IUPAC name is [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid
PubChem CID42606754
Molecular FormulaC18H18BBrN4O3
Molecular Weight429.08 g/mol
Exact Mass428.07
IUPAC Name[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid
SMILESCCOc1ccc(Br)cc1-c1cc(Nc2ccc(B(O)O)cc2)nc(N)n1
InChIInChI=1S/C18H18BBrN4O3/c1-2-27-16-8-5-12(20)9-14(16)15-10-17(24-18(21)23-15)22-13-6-3-11(4-7-13)19(25)26/h3-10,25-26H,2H2,1H3,(H3,21,22,23,24)
InChIKeyWHSLPOPSIWHYPQ-UHFFFAOYSA-N
XLogP2.31
TPSA113.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.08
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid?
The IUPAC name of [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid (CID 42606754) is [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid.
What is the SMILES notation for [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid?
The canonical SMILES for [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid is CCOc1ccc(Br)cc1-c1cc(Nc2ccc(B(O)O)cc2)nc(N)n1.
What is the InChIKey of [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid?
The InChIKey is WHSLPOPSIWHYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BBrN4O3/c1-2-27-16-8-5-12(20)9-14(16)15-10-17(24-18(21)23-15)22-13-6-3-11(4-7-13)19(25)26/h3-10,25-26H,2H2,1H3,(H3,21,22,23,24).
What are the key properties of [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid?
[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid has a molecular weight of 429.08 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid is sourced from PubChem (CID 42606754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).