4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid

C23H21BCl4N4O2 — CID 162138853

IUPAC4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid
SMILESCc1cc(C)cc(B(O)O)c1.Cc1cc(Cl)cc(-c2cc(Cl)ncn2)c1.Clc1cc(Cl)ncn1
InChIInChI=1S/C11H8Cl2N2.C8H11BO2.C4H2Cl2N2/c1-7-2-8(4-9(12)3-7)10-5-11(13)15-6-14-10;1-6-3-7(2)5-8(4-6)9(10)11;5-3-1-4(6)8-2-7-3/h2-6H,1H3;3-5,10-11H,1-2H3;1-2H
InChIKeyZJQUUWAKCFNBHJ-UHFFFAOYSA-N
MW538.07 g/mol
LogP5.53
Rot. Bonds2

About 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid

4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid (PubChem CID 162138853) has the molecular formula C23H21BCl4N4O2 and a molecular weight of 538.07 g/mol. Its IUPAC name is 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid
PubChem CID162138853
Molecular FormulaC23H21BCl4N4O2
Molecular Weight538.07 g/mol
Exact Mass536.05
IUPAC Name4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid
SMILESCc1cc(C)cc(B(O)O)c1.Cc1cc(Cl)cc(-c2cc(Cl)ncn2)c1.Clc1cc(Cl)ncn1
InChIInChI=1S/C11H8Cl2N2.C8H11BO2.C4H2Cl2N2/c1-7-2-8(4-9(12)3-7)10-5-11(13)15-6-14-10;1-6-3-7(2)5-8(4-6)9(10)11;5-3-1-4(6)8-2-7-3/h2-6H,1H3;3-5,10-11H,1-2H3;1-2H
InChIKeyZJQUUWAKCFNBHJ-UHFFFAOYSA-N
XLogP5.53
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid?
The IUPAC name of 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid (CID 162138853) is 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid.
What is the SMILES notation for 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid?
The canonical SMILES for 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid is Cc1cc(C)cc(B(O)O)c1.Cc1cc(Cl)cc(-c2cc(Cl)ncn2)c1.Clc1cc(Cl)ncn1.
What is the InChIKey of 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid?
The InChIKey is ZJQUUWAKCFNBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2.C8H11BO2.C4H2Cl2N2/c1-7-2-8(4-9(12)3-7)10-5-11(13)15-6-14-10;1-6-3-7(2)5-8(4-6)9(10)11;5-3-1-4(6)8-2-7-3/h2-6H,1H3;3-5,10-11H,1-2H3;1-2H.
What are the key properties of 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid?
4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid has a molecular weight of 538.07 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-chloro-5-methylphenyl)pyrimidine;4,6-dichloropyrimidine;(3,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 162138853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).