5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid

C20H16BBr2IN4O2 — CID 159806978

IUPAC5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid
SMILESBrc1cnc(-c2ccccc2)nc1.Brc1cnc(I)nc1.OB(O)c1ccccc1
InChIInChI=1S/C10H7BrN2.C6H7BO2.C4H2BrIN2/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;5-3-1-7-4(6)8-2-3/h1-7H;1-5,8-9H;1-2H
InChIKeyNKNGOVYYINHVFR-UHFFFAOYSA-N
MW641.90 g/mol
LogP4.12
Rot. Bonds2

About 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid

5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid (PubChem CID 159806978) has the molecular formula C20H16BBr2IN4O2 and a molecular weight of 641.90 g/mol. Its IUPAC name is 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid.

Molecular Properties

Compound Name5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid
PubChem CID159806978
Molecular FormulaC20H16BBr2IN4O2
Molecular Weight641.90 g/mol
Exact Mass639.88
IUPAC Name5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid
SMILESBrc1cnc(-c2ccccc2)nc1.Brc1cnc(I)nc1.OB(O)c1ccccc1
InChIInChI=1S/C10H7BrN2.C6H7BO2.C4H2BrIN2/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;5-3-1-7-4(6)8-2-3/h1-7H;1-5,8-9H;1-2H
InChIKeyNKNGOVYYINHVFR-UHFFFAOYSA-N
XLogP4.12
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-(4-tritylpiperazin-1-yl)pyrimidine
CID 2817577
5-Bromo-2-phenylpyrimidine
CID 14387745
5-{[4-(3-Fluorobenzyl)-1-piperazinyl]methyl}-2-phenylpyrimidine
CID 56909083
5-Butyl-2-[2-(4-fluorophenyl)pyrimidin-5-yl]pyrimidine
CID 13587531
(2-(2-Fluorophenyl)pyrimidin-5-yl)boronic acid
CID 49758727
2-(3-Fluorophenyl)pyrimidine-5-boronic acid
CID 49758729
2-(4-Fluorophenyl)pyrimidine-5-boronic acid
CID 49758731
5-bromo-N-(2-fluoropyrimidin-4-yl)-N-methyl-2-phenylpyrimidin-4-amine
CID 69376821
5-Bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 87794120
5-Bromo-N,N-bis(phenylmethyl)-2-pyrimidinamine
CID 5012302
1,4-Bis-(5-propylpyrimidin-2-yl)benzen
CID 14528143
5-Bromo-2-(4-phenylphenyl)pyrimidine
CID 134952863

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid?
The IUPAC name of 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid (CID 159806978) is 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid.
What is the SMILES notation for 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid?
The canonical SMILES for 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid is Brc1cnc(-c2ccccc2)nc1.Brc1cnc(I)nc1.OB(O)c1ccccc1.
What is the InChIKey of 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid?
The InChIKey is NKNGOVYYINHVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2.C6H7BO2.C4H2BrIN2/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;5-3-1-7-4(6)8-2-3/h1-7H;1-5,8-9H;1-2H.
What are the key properties of 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid?
5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid has a molecular weight of 641.90 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid is sourced from PubChem (CID 159806978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).