5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid

C32H46BBrN2O4 — CID 67573265

IUPAC5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid
SMILESCCCCCCCCOc1ccc(-c2ncc(Br)cn2)cc1.CCCCCCCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C18H23BrN2O.C14H23BO3/c1-2-3-4-5-6-7-12-22-17-10-8-15(9-11-17)18-20-13-16(19)14-21-18;1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11,13-14H,2-7,12H2,1H3;8-11,16-17H,2-7,12H2,1H3
InChIKeyFYKLRNLMOHOFFM-UHFFFAOYSA-N
MW613.45 g/mol
LogP7.75
Rot. Bonds18

About 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid

5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid (PubChem CID 67573265) has the molecular formula C32H46BBrN2O4 and a molecular weight of 613.45 g/mol. Its IUPAC name is 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid
PubChem CID67573265
Molecular FormulaC32H46BBrN2O4
Molecular Weight613.45 g/mol
Exact Mass612.27
IUPAC Name5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid
SMILESCCCCCCCCOc1ccc(-c2ncc(Br)cn2)cc1.CCCCCCCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C18H23BrN2O.C14H23BO3/c1-2-3-4-5-6-7-12-22-17-10-8-15(9-11-17)18-20-13-16(19)14-21-18;1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11,13-14H,2-7,12H2,1H3;8-11,16-17H,2-7,12H2,1H3
InChIKeyFYKLRNLMOHOFFM-UHFFFAOYSA-N
XLogP7.75
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.45
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
CID 139665367
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid?
The IUPAC name of 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid (CID 67573265) is 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid.
What is the SMILES notation for 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid?
The canonical SMILES for 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid is CCCCCCCCOc1ccc(-c2ncc(Br)cn2)cc1.CCCCCCCCOc1ccc(B(O)O)cc1.
What is the InChIKey of 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid?
The InChIKey is FYKLRNLMOHOFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O.C14H23BO3/c1-2-3-4-5-6-7-12-22-17-10-8-15(9-11-17)18-20-13-16(19)14-21-18;1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11,13-14H,2-7,12H2,1H3;8-11,16-17H,2-7,12H2,1H3.
What are the key properties of 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid?
5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid has a molecular weight of 613.45 g/mol, XLogP of 7.75, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid is sourced from PubChem (CID 67573265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).