5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane

C34H32BBr3ClIN6O4 — CID 162153402

IUPAC5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane
SMILESBrc1cnc(I)nc1.C.ClCc1cccc(-c2ncc(Br)cn2)c1.OCc1cccc(-c2ncc(Br)cn2)c1.OCc1cccc(B(O)O)c1
InChIInChI=1S/C11H8BrClN2.C11H9BrN2O.C7H9BO3.C4H2BrIN2.CH4/c12-10-6-14-11(15-7-10)9-3-1-2-8(4-9)5-13;12-10-5-13-11(14-6-10)9-3-1-2-8(4-9)7-15;9-5-6-2-1-3-7(4-6)8(10)11;5-3-1-7-4(6)8-2-3;/h1-4,6-7H,5H2;1-6,15H,7H2;1-4,9-11H,5H2;1-2H;1H4
InChIKeyZLMXLYQETOHELJ-UHFFFAOYSA-N
MW1001.55 g/mol
LogP7.38
Rot. Bonds6

About 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane

5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane (PubChem CID 162153402) has the molecular formula C34H32BBr3ClIN6O4 and a molecular weight of 1001.55 g/mol. Its IUPAC name is 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane.

Molecular Properties

Compound Name5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane
PubChem CID162153402
Molecular FormulaC34H32BBr3ClIN6O4
Molecular Weight1001.55 g/mol
Exact Mass997.89
IUPAC Name5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane
SMILESBrc1cnc(I)nc1.C.ClCc1cccc(-c2ncc(Br)cn2)c1.OCc1cccc(-c2ncc(Br)cn2)c1.OCc1cccc(B(O)O)c1
InChIInChI=1S/C11H8BrClN2.C11H9BrN2O.C7H9BO3.C4H2BrIN2.CH4/c12-10-6-14-11(15-7-10)9-3-1-2-8(4-9)5-13;12-10-5-13-11(14-6-10)9-3-1-2-8(4-9)7-15;9-5-6-2-1-3-7(4-6)8(10)11;5-3-1-7-4(6)8-2-3;/h1-4,6-7H,5H2;1-6,15H,7H2;1-4,9-11H,5H2;1-2H;1H4
InChIKeyZLMXLYQETOHELJ-UHFFFAOYSA-N
XLogP7.38
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.55
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane?
The IUPAC name of 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane (CID 162153402) is 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane.
What is the SMILES notation for 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane?
The canonical SMILES for 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane is Brc1cnc(I)nc1.C.ClCc1cccc(-c2ncc(Br)cn2)c1.OCc1cccc(-c2ncc(Br)cn2)c1.OCc1cccc(B(O)O)c1.
What is the InChIKey of 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane?
The InChIKey is ZLMXLYQETOHELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2.C11H9BrN2O.C7H9BO3.C4H2BrIN2.CH4/c12-10-6-14-11(15-7-10)9-3-1-2-8(4-9)5-13;12-10-5-13-11(14-6-10)9-3-1-2-8(4-9)7-15;9-5-6-2-1-3-7(4-6)8(10)11;5-3-1-7-4(6)8-2-3;/h1-4,6-7H,5H2;1-6,15H,7H2;1-4,9-11H,5H2;1-2H;1H4.
What are the key properties of 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane?
5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane has a molecular weight of 1001.55 g/mol, XLogP of 7.38, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine;5-bromo-2-iodopyrimidine;[3-(5-bromopyrimidin-2-yl)phenyl]methanol;[3-(hydroxymethyl)phenyl]boronic acid;methane is sourced from PubChem (CID 162153402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).