4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid

C22H20BCl3N4O4 — CID 158633238

IUPAC4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid
SMILESCOc1ccccc1-c1cc(Cl)ncn1.COc1ccccc1B(O)O.Clc1cc(Cl)ncn1
InChIInChI=1S/C11H9ClN2O.C7H9BO3.C4H2Cl2N2/c1-15-10-5-3-2-4-8(10)9-6-11(12)14-7-13-9;1-11-7-5-3-2-4-6(7)8(9)10;5-3-1-4(6)8-2-7-3/h2-7H,1H3;2-5,9-10H,1H3;1-2H
InChIKeyHZLJOTPCFXCFDE-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.96
Rot. Bonds4

About 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid

4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid (PubChem CID 158633238) has the molecular formula C22H20BCl3N4O4 and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid
PubChem CID158633238
Molecular FormulaC22H20BCl3N4O4
Molecular Weight521.60 g/mol
Exact Mass520.06
IUPAC Name4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid
SMILESCOc1ccccc1-c1cc(Cl)ncn1.COc1ccccc1B(O)O.Clc1cc(Cl)ncn1
InChIInChI=1S/C11H9ClN2O.C7H9BO3.C4H2Cl2N2/c1-15-10-5-3-2-4-8(10)9-6-11(12)14-7-13-9;1-11-7-5-3-2-4-6(7)8(9)10;5-3-1-4(6)8-2-7-3/h2-7H,1H3;2-5,9-10H,1H3;1-2H
InChIKeyHZLJOTPCFXCFDE-UHFFFAOYSA-N
XLogP3.96
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)boronic acid
CID 2733958
6-(2-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 82288708
5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol
CID 159366322
2-chloro-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzoic acid
CID 161421648
4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid
CID 159565009
(2-methoxyphenyl)boronic acid;toluene
CID 159956839
[3-[6-(2-methoxyphenyl)pyrimidin-4-yl]-2-pyridinyl]methanamine
CID 68917587
4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine
CID 68910908
N-butyl-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 69178153
2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde
CID 158811665
magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide
CID 160618526
chlorooxy-(2-methoxyphenyl)borinic acid
CID 141079406

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid?
The IUPAC name of 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid (CID 158633238) is 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid.
What is the SMILES notation for 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid?
The canonical SMILES for 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid is COc1ccccc1-c1cc(Cl)ncn1.COc1ccccc1B(O)O.Clc1cc(Cl)ncn1.
What is the InChIKey of 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid?
The InChIKey is HZLJOTPCFXCFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O.C7H9BO3.C4H2Cl2N2/c1-15-10-5-3-2-4-8(10)9-6-11(12)14-7-13-9;1-11-7-5-3-2-4-6(7)8(9)10;5-3-1-4(6)8-2-7-3/h2-7H,1H3;2-5,9-10H,1H3;1-2H.
What are the key properties of 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid?
4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid has a molecular weight of 521.60 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid is sourced from PubChem (CID 158633238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).