2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine

C11H6BrCl2IN2 — CID 105408003

IUPAC2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine
SMILESCc1ccc(-c2nc(Cl)c(I)c(Cl)n2)cc1Br
InChIInChI=1S/C11H6BrCl2IN2/c1-5-2-3-6(4-7(5)12)11-16-9(13)8(15)10(14)17-11/h2-4H,1H3
InChIKeyCZXXUWVTWXCFIL-UHFFFAOYSA-N
MW443.90 g/mol
LogP5.13
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine

2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine (PubChem CID 105408003) has the molecular formula C11H6BrCl2IN2 and a molecular weight of 443.90 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine
PubChem CID105408003
Molecular FormulaC11H6BrCl2IN2
Molecular Weight443.90 g/mol
Exact Mass441.81
IUPAC Name2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine
SMILESCc1ccc(-c2nc(Cl)c(I)c(Cl)n2)cc1Br
InChIInChI=1S/C11H6BrCl2IN2/c1-5-2-3-6(4-7(5)12)11-16-9(13)8(15)10(14)17-11/h2-4H,1H3
InChIKeyCZXXUWVTWXCFIL-UHFFFAOYSA-N
XLogP5.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.90
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-2-(3-chloro-4-methylphenyl)-5-iodopyrimidine
CID 106818017
2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-propan-2-ylpyrimidine
CID 105407998
2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine
CID 105410430
4-chloro-2-(3-chloro-4-methylphenyl)-5-iodo-6-methylpyrimidine
CID 106818019
4,6-dichloro-5-iodo-2-(3-methylphenyl)pyrimidine
CID 66316828
4-chloro-2-(3,4-dichlorophenyl)-5-iodo-6-methylpyrimidine
CID 66312430
2-(3-bromo-4-chlorophenyl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
CID 113336859
2-(3-bromo-4-chlorophenyl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
CID 115565778
2-(4-bromo-2-methylphenyl)-4,6-dichloro-5-iodopyrimidine
CID 103083583
2-(3-bromo-4-methylphenyl)-4-chloro-6-propylpyrimidine
CID 105407965
2-(4-bromo-3-chlorophenyl)-4-chloro-6-ethyl-5-iodopyrimidine
CID 114077143
5-bromo-2-(3-bromo-4-methylphenyl)-N,6-dimethylpyrimidin-4-amine
CID 105410427

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine (CID 105408003) is 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine is Cc1ccc(-c2nc(Cl)c(I)c(Cl)n2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine?
The InChIKey is CZXXUWVTWXCFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2IN2/c1-5-2-3-6(4-7(5)12)11-16-9(13)8(15)10(14)17-11/h2-4H,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine?
2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine has a molecular weight of 443.90 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-iodopyrimidine is sourced from PubChem (CID 105408003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).