5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid

C26H21BBrClN4O2 — CID 158256151

IUPAC5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid
SMILESClc1ncc(Br)cn1.OB(O)c1ccccc1.c1ccc(-c2cnc(-c3ccccc3)nc2)cc1
InChIInChI=1S/C16H12N2.C6H7BO2.C4H2BrClN2/c1-3-7-13(8-4-1)15-11-17-16(18-12-15)14-9-5-2-6-10-14;8-7(9)6-4-2-1-3-5-6;5-3-1-7-4(6)8-2-3/h1-12H;1-5,8-9H;1-2H
InChIKeyGHHRYMQQFKPEPX-UHFFFAOYSA-N
MW547.65 g/mol
LogP5.07
Rot. Bonds3

About 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid

5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid (PubChem CID 158256151) has the molecular formula C26H21BBrClN4O2 and a molecular weight of 547.65 g/mol. Its IUPAC name is 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid.

Molecular Properties

Compound Name5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid
PubChem CID158256151
Molecular FormulaC26H21BBrClN4O2
Molecular Weight547.65 g/mol
Exact Mass546.06
IUPAC Name5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid
SMILESClc1ncc(Br)cn1.OB(O)c1ccccc1.c1ccc(-c2cnc(-c3ccccc3)nc2)cc1
InChIInChI=1S/C16H12N2.C6H7BO2.C4H2BrClN2/c1-3-7-13(8-4-1)15-11-17-16(18-12-15)14-9-5-2-6-10-14;8-7(9)6-4-2-1-3-5-6;5-3-1-7-4(6)8-2-3/h1-12H;1-5,8-9H;1-2H
InChIKeyGHHRYMQQFKPEPX-UHFFFAOYSA-N
XLogP5.07
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-Diphenylpyrimidine
CID 755305
2-(4-Bromophenyl)-5-phenylpyrimidine
CID 768098
5-Bromo-2-(4-tritylpiperazin-1-yl)pyrimidine
CID 2817577
5-Benzyl-2-(4-benzylpiperazin-1-yl)pyrimidine
CID 53317608
5-Benzyl-2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyrimidine
CID 53326744
2,4,5-Triphenylpyrimidine
CID 296813
2,4,6-Tris(3-(pyrimidin-5-yl)phenyl)-1,3,5-triazine
CID 132917597
2-(4-Fluorophenyl)-5-(5-hexylpyrimidin-2-yl)pyrimidine
CID 13587532
2-(4-Fluorophenyl)-5-(5-octylpyrimidin-2-yl)pyrimidine
CID 20236317
5-[4-[(1E)-1,2-difluorobuta-1,3-dienyl]-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine
CID 89937536
2-[2,3-Difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
CID 118593544
5-[4-(1,2-Difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine
CID 123159430

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid?
The IUPAC name of 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid (CID 158256151) is 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid.
What is the SMILES notation for 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid?
The canonical SMILES for 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid is Clc1ncc(Br)cn1.OB(O)c1ccccc1.c1ccc(-c2cnc(-c3ccccc3)nc2)cc1.
What is the InChIKey of 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid?
The InChIKey is GHHRYMQQFKPEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2.C6H7BO2.C4H2BrClN2/c1-3-7-13(8-4-1)15-11-17-16(18-12-15)14-9-5-2-6-10-14;8-7(9)6-4-2-1-3-5-6;5-3-1-7-4(6)8-2-3/h1-12H;1-5,8-9H;1-2H.
What are the key properties of 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid?
5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid has a molecular weight of 547.65 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid is sourced from PubChem (CID 158256151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).