3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal

C15H15BrN2O — CID 145005849

IUPAC3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(-c2ncc(CBr)cn2)cc1
InChIInChI=1S/C15H15BrN2O/c1-11(10-19)6-12-2-4-14(5-3-12)15-17-8-13(7-16)9-18-15/h2-5,8-11H,6-7H2,1H3
InChIKeyBXHHEOGBBXBZHV-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.42
Rot. Bonds5

About 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal

3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal (PubChem CID 145005849) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal.

Molecular Properties

Compound Name3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal
PubChem CID145005849
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(-c2ncc(CBr)cn2)cc1
InChIInChI=1S/C15H15BrN2O/c1-11(10-19)6-12-2-4-14(5-3-12)15-17-8-13(7-16)9-18-15/h2-5,8-11H,6-7H2,1H3
InChIKeyBXHHEOGBBXBZHV-UHFFFAOYSA-N
XLogP3.42
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal?
The IUPAC name of 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal (CID 145005849) is 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal.
What is the SMILES notation for 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal?
The canonical SMILES for 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal is CC(C=O)Cc1ccc(-c2ncc(CBr)cn2)cc1.
What is the InChIKey of 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal?
The InChIKey is BXHHEOGBBXBZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c1-11(10-19)6-12-2-4-14(5-3-12)15-17-8-13(7-16)9-18-15/h2-5,8-11H,6-7H2,1H3.
What are the key properties of 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal?
3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal has a molecular weight of 319.20 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal is sourced from PubChem (CID 145005849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).