4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid

C20H16BCl3N4O2 — CID 159565009

IUPAC4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid
SMILESClc1cc(-c2ccccc2)ncn1.Clc1cc(Cl)ncn1.OB(O)c1ccccc1
InChIInChI=1S/C10H7ClN2.C6H7BO2.C4H2Cl2N2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;5-3-1-4(6)8-2-7-3/h1-7H;1-5,8-9H;1-2H
InChIKeyMHBYFCQMNKQTKV-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.95
Rot. Bonds2

About 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid

4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid (PubChem CID 159565009) has the molecular formula C20H16BCl3N4O2 and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid.

Molecular Properties

Compound Name4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid
PubChem CID159565009
Molecular FormulaC20H16BCl3N4O2
Molecular Weight461.55 g/mol
Exact Mass460.04
IUPAC Name4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid
SMILESClc1cc(-c2ccccc2)ncn1.Clc1cc(Cl)ncn1.OB(O)c1ccccc1
InChIInChI=1S/C10H7ClN2.C6H7BO2.C4H2Cl2N2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;5-3-1-4(6)8-2-7-3/h1-7H;1-5,8-9H;1-2H
InChIKeyMHBYFCQMNKQTKV-UHFFFAOYSA-N
XLogP3.95
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.95
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-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid?
The IUPAC name of 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid (CID 159565009) is 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid.
What is the SMILES notation for 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid?
The canonical SMILES for 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid is Clc1cc(-c2ccccc2)ncn1.Clc1cc(Cl)ncn1.OB(O)c1ccccc1.
What is the InChIKey of 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid?
The InChIKey is MHBYFCQMNKQTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2.C6H7BO2.C4H2Cl2N2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;5-3-1-4(6)8-2-7-3/h1-7H;1-5,8-9H;1-2H.
What are the key properties of 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid?
4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid has a molecular weight of 461.55 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid is sourced from PubChem (CID 159565009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).