2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde

C12H9BrN2O — CID 107915521

IUPAC2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde
SMILESCc1ccc(-c2ncc(C=O)cn2)cc1Br
InChIInChI=1S/C12H9BrN2O/c1-8-2-3-10(4-11(8)13)12-14-5-9(7-16)6-15-12/h2-7H,1H3
InChIKeyHBWYEODVTFLZIM-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.03
Rot. Bonds2

About 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde

2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde (PubChem CID 107915521) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde
PubChem CID107915521
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde
SMILESCc1ccc(-c2ncc(C=O)cn2)cc1Br
InChIInChI=1S/C12H9BrN2O/c1-8-2-3-10(4-11(8)13)12-14-5-9(7-16)6-15-12/h2-7H,1H3
InChIKeyHBWYEODVTFLZIM-UHFFFAOYSA-N
XLogP3.03
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde (CID 107915521) is 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde is Cc1ccc(-c2ncc(C=O)cn2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde?
The InChIKey is HBWYEODVTFLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c1-8-2-3-10(4-11(8)13)12-14-5-9(7-16)6-15-12/h2-7H,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde?
2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde has a molecular weight of 277.12 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 107915521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).