5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde

C9H11BrN2O — CID 83825054

IUPAC5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde
SMILESCC(C)Cc1ncc(Br)c(C=O)n1
InChIInChI=1S/C9H11BrN2O/c1-6(2)3-9-11-4-7(10)8(5-13)12-9/h4-6H,3H2,1-2H3
InChIKeyUXISTYOUBHKINL-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.25
Rot. Bonds3

About 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde

5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde (PubChem CID 83825054) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde
PubChem CID83825054
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde
SMILESCC(C)Cc1ncc(Br)c(C=O)n1
InChIInChI=1S/C9H11BrN2O/c1-6(2)3-9-11-4-7(10)8(5-13)12-9/h4-6H,3H2,1-2H3
InChIKeyUXISTYOUBHKINL-UHFFFAOYSA-N
XLogP2.25
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.25
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 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde (CID 83825054) is 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde is CC(C)Cc1ncc(Br)c(C=O)n1.
What is the InChIKey of 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde?
The InChIKey is UXISTYOUBHKINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-6(2)3-9-11-4-7(10)8(5-13)12-9/h4-6H,3H2,1-2H3.
What are the key properties of 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde?
5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde has a molecular weight of 243.10 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylpropyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 83825054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).