4-bromo-5-(3-methylphenyl)pyrimidine

C11H9BrN2 — CID 105370964

IUPAC4-bromo-5-(3-methylphenyl)pyrimidine
SMILESCc1cccc(-c2cncnc2Br)c1
InChIInChI=1S/C11H9BrN2/c1-8-3-2-4-9(5-8)10-6-13-7-14-11(10)12/h2-7H,1H3
InChIKeyISJLKMINSXEBQS-UHFFFAOYSA-N
MW249.11 g/mol
LogP3.21
Rot. Bonds1

About 4-bromo-5-(3-methylphenyl)pyrimidine

4-bromo-5-(3-methylphenyl)pyrimidine (PubChem CID 105370964) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 4-bromo-5-(3-methylphenyl)pyrimidine.

Molecular Properties

Compound Name4-bromo-5-(3-methylphenyl)pyrimidine
PubChem CID105370964
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name4-bromo-5-(3-methylphenyl)pyrimidine
SMILESCc1cccc(-c2cncnc2Br)c1
InChIInChI=1S/C11H9BrN2/c1-8-3-2-4-9(5-8)10-6-13-7-14-11(10)12/h2-7H,1H3
InChIKeyISJLKMINSXEBQS-UHFFFAOYSA-N
XLogP3.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-methylphenyl)pyrimidine?
The IUPAC name of 4-bromo-5-(3-methylphenyl)pyrimidine (CID 105370964) is 4-bromo-5-(3-methylphenyl)pyrimidine.
What is the SMILES notation for 4-bromo-5-(3-methylphenyl)pyrimidine?
The canonical SMILES for 4-bromo-5-(3-methylphenyl)pyrimidine is Cc1cccc(-c2cncnc2Br)c1.
What is the InChIKey of 4-bromo-5-(3-methylphenyl)pyrimidine?
The InChIKey is ISJLKMINSXEBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c1-8-3-2-4-9(5-8)10-6-13-7-14-11(10)12/h2-7H,1H3.
What are the key properties of 4-bromo-5-(3-methylphenyl)pyrimidine?
4-bromo-5-(3-methylphenyl)pyrimidine has a molecular weight of 249.11 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-methylphenyl)pyrimidine is sourced from PubChem (CID 105370964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).