5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid

C24H24BBr2IN4O2 — CID 161456336

IUPAC5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid
SMILESBrc1cnc(I)nc1.Cc1cc(C)cc(-c2ncc(Br)cn2)c1.Cc1cc(C)cc(B(O)O)c1
InChIInChI=1S/C12H11BrN2.C8H11BO2.C4H2BrIN2/c1-8-3-9(2)5-10(4-8)12-14-6-11(13)7-15-12;1-6-3-7(2)5-8(4-6)9(10)11;5-3-1-7-4(6)8-2-3/h3-7H,1-2H3;3-5,10-11H,1-2H3;1-2H
InChIKeyWBEWPYDWYDWWGZ-UHFFFAOYSA-N
MW698.01 g/mol
LogP5.35
Rot. Bonds2

About 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid

5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid (PubChem CID 161456336) has the molecular formula C24H24BBr2IN4O2 and a molecular weight of 698.01 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid
PubChem CID161456336
Molecular FormulaC24H24BBr2IN4O2
Molecular Weight698.01 g/mol
Exact Mass695.94
IUPAC Name5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid
SMILESBrc1cnc(I)nc1.Cc1cc(C)cc(-c2ncc(Br)cn2)c1.Cc1cc(C)cc(B(O)O)c1
InChIInChI=1S/C12H11BrN2.C8H11BO2.C4H2BrIN2/c1-8-3-9(2)5-10(4-8)12-14-6-11(13)7-15-12;1-6-3-7(2)5-8(4-6)9(10)11;5-3-1-7-4(6)8-2-3/h3-7H,1-2H3;3-5,10-11H,1-2H3;1-2H
InChIKeyWBEWPYDWYDWWGZ-UHFFFAOYSA-N
XLogP5.35
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.01
LogP ≤ 55.35
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

1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid
CID 54402818
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
(3-fluoro-5-methylphenyl)boronic acid
CID 19261265
5-bromo-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 63874390
5-bromo-4-chloro-2-(3,5-dimethylphenyl)pyrimidine
CID 66312284
5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid
CID 67573265
[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid
CID 99738197
(2-bromopyrimidin-5-yl)boronic acid
CID 46864096
4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid
CID 162138853
2,5-dibromo-4-methylpyridine;(2-phenylpyrimidin-5-yl)boronic acid
CID 158390424
1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid
CID 159242843
[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid
CID 146013977

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid?
The IUPAC name of 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid (CID 161456336) is 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid.
What is the SMILES notation for 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid?
The canonical SMILES for 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid is Brc1cnc(I)nc1.Cc1cc(C)cc(-c2ncc(Br)cn2)c1.Cc1cc(C)cc(B(O)O)c1.
What is the InChIKey of 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid?
The InChIKey is WBEWPYDWYDWWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2.C8H11BO2.C4H2BrIN2/c1-8-3-9(2)5-10(4-8)12-14-6-11(13)7-15-12;1-6-3-7(2)5-8(4-6)9(10)11;5-3-1-7-4(6)8-2-3/h3-7H,1-2H3;3-5,10-11H,1-2H3;1-2H.
What are the key properties of 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid?
5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid has a molecular weight of 698.01 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 161456336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).