4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid

C24H24BCl3N4O2 — CID 158084876

IUPAC4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid
SMILESCc1ccc(C)c(-c2cc(Cl)ncn2)c1.Cc1ccc(C)c(B(O)O)c1.Clc1cc(Cl)ncn1
InChIInChI=1S/C12H11ClN2.C8H11BO2.C4H2Cl2N2/c1-8-3-4-9(2)10(5-8)11-6-12(13)15-7-14-11;1-6-3-4-7(2)8(5-6)9(10)11;5-3-1-4(6)8-2-7-3/h3-7H,1-2H3;3-5,10-11H,1-2H3;1-2H
InChIKeyFNJVQJZRCRBYLK-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.18
Rot. Bonds2

About 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid

4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid (PubChem CID 158084876) has the molecular formula C24H24BCl3N4O2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid
PubChem CID158084876
Molecular FormulaC24H24BCl3N4O2
Molecular Weight517.65 g/mol
Exact Mass516.11
IUPAC Name4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid
SMILESCc1ccc(C)c(-c2cc(Cl)ncn2)c1.Cc1ccc(C)c(B(O)O)c1.Clc1cc(Cl)ncn1
InChIInChI=1S/C12H11ClN2.C8H11BO2.C4H2Cl2N2/c1-8-3-4-9(2)10(5-8)11-6-12(13)15-7-14-11;1-6-3-4-7(2)8(5-6)9(10)11;5-3-1-4(6)8-2-7-3/h3-7H,1-2H3;3-5,10-11H,1-2H3;1-2H
InChIKeyFNJVQJZRCRBYLK-UHFFFAOYSA-N
XLogP5.18
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-6-(p-tolyl)pyrimidine
CID 24902110
4,6-Bis(4-chlorophenyl)pyrimidine
CID 85638695
6,6'-((1R,2R,3S,4S)-2,4-diphenylcyclobutane-1,3-diyl)bis(4-chloropyrimidine)
CID 117985904
2',4,6-Trichloro-6'-phenyl-5,4'-bipyrimidine
CID 630723
4-Chloro-6-(4-fluoro-3-phenylphenyl)pyrimidine
CID 57059216
2-(2-Chloro-pyridin-4-yl)-4-(3-methyl-4-trifluoromethyl-phenyl)-6-trifluoromethyl-pyrimidine
CID 57468767
2-(2-Chloro-pyridin-4-yl)-4-methyl-6-(3-methyl-4-trifluoromethyl-phenyl)-pyrimidine
CID 57468769
4-[4-[4-(3-Chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine
CID 67373380
4-[4-[4-(2-Chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine
CID 71133707
6-Chloro-4-fluoro-1-(2-methyl-4-pyridinyl)-1-(3-pyrimidin-5-ylphenyl)isoindole
CID 91321348
2-[3-(2-Chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 130288880
2-[3-(3-Chloro-4-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 130289106

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid?
The IUPAC name of 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid (CID 158084876) is 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid.
What is the SMILES notation for 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid?
The canonical SMILES for 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid is Cc1ccc(C)c(-c2cc(Cl)ncn2)c1.Cc1ccc(C)c(B(O)O)c1.Clc1cc(Cl)ncn1.
What is the InChIKey of 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid?
The InChIKey is FNJVQJZRCRBYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2.C8H11BO2.C4H2Cl2N2/c1-8-3-4-9(2)10(5-8)11-6-12(13)15-7-14-11;1-6-3-4-7(2)8(5-6)9(10)11;5-3-1-4(6)8-2-7-3/h3-7H,1-2H3;3-5,10-11H,1-2H3;1-2H.
What are the key properties of 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid?
4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid has a molecular weight of 517.65 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 158084876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).