2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine

C18H12BBrCl4N6O2 — CID 157335033

IUPAC2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine
SMILESBrc1ncccn1.Clc1cc(-c2ncccn2)c(Cl)cn1.OB(O)c1cc(Cl)ncc1Cl
InChIInChI=1S/C9H5Cl2N3.C5H4BCl2NO2.C4H3BrN2/c10-7-5-14-8(11)4-6(7)9-12-2-1-3-13-9;7-4-2-9-5(8)1-3(4)6(10)11;5-4-6-2-1-3-7-4/h1-5H;1-2,10-11H;1-3H
InChIKeyBFSXYGZMXCQULN-UHFFFAOYSA-N
MW576.86 g/mol
LogP4.15
Rot. Bonds2

About 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine

2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine (PubChem CID 157335033) has the molecular formula C18H12BBrCl4N6O2 and a molecular weight of 576.86 g/mol. Its IUPAC name is 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine.

Molecular Properties

Compound Name2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine
PubChem CID157335033
Molecular FormulaC18H12BBrCl4N6O2
Molecular Weight576.86 g/mol
Exact Mass573.91
IUPAC Name2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine
SMILESBrc1ncccn1.Clc1cc(-c2ncccn2)c(Cl)cn1.OB(O)c1cc(Cl)ncc1Cl
InChIInChI=1S/C9H5Cl2N3.C5H4BCl2NO2.C4H3BrN2/c10-7-5-14-8(11)4-6(7)9-12-2-1-3-13-9;7-4-2-9-5(8)1-3(4)6(10)11;5-4-6-2-1-3-7-4/h1-5H;1-2,10-11H;1-3H
InChIKeyBFSXYGZMXCQULN-UHFFFAOYSA-N
XLogP4.15
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.86
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-Dichloro-4-iodopyridine;5-(2,5-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 159901405
4-Chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 159944265
2,6-Dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 161207105
4,5-Dichloro-2-[2-(2-chloro-3-pyridinyl)-6-(4,5-dichloropyrimidin-2-yl)-5-fluoro-3-pyridinyl]pyrimidine
CID 173507007
2-Pyridin-4-yl-5-(5-pyridin-4-ylpyrimidin-2-yl)pyrimidine
CID 15304357
6-[(5-chloro-2-fluoro-3-pyridinyl)methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914794
5-Chloro-4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]-2-methylpyrimidine
CID 25014375
2,5-Bis(2-chloro-4-pyridinyl)pyrimidin-4-amine
CID 87372188
2-(2,5-Dichloropyridin-4-yl)pyrimidine
CID 90284935
4-Chloro-2,6-di-pyridin-4-yl-pyrimidine
CID 94076889
2,4,6-Tris(3-chloro-4-pyridinyl)-1,3,5-triazine
CID 132506432
4-Chloro-6-piperidin-1-yl-2-pyridin-4-ylpyrimidine
CID 134382765

Frequently Asked Questions

What is the IUPAC name of 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine?
The IUPAC name of 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine (CID 157335033) is 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine.
What is the SMILES notation for 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine?
The canonical SMILES for 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine is Brc1ncccn1.Clc1cc(-c2ncccn2)c(Cl)cn1.OB(O)c1cc(Cl)ncc1Cl.
What is the InChIKey of 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine?
The InChIKey is BFSXYGZMXCQULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3.C5H4BCl2NO2.C4H3BrN2/c10-7-5-14-8(11)4-6(7)9-12-2-1-3-13-9;7-4-2-9-5(8)1-3(4)6(10)11;5-4-6-2-1-3-7-4/h1-5H;1-2,10-11H;1-3H.
What are the key properties of 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine?
2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine has a molecular weight of 576.86 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyrimidine;(2,5-dichloro-4-pyridinyl)boronic acid;2-(2,5-dichloro-4-pyridinyl)pyrimidine is sourced from PubChem (CID 157335033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).