5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde

C13H11BrN2O2 — CID 112620733

IUPAC5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCc1ncccn1
InChIInChI=1S/C13H11BrN2O2/c1-9-5-11(14)6-10(7-17)13(9)18-8-12-15-3-2-4-16-12/h2-7H,8H2,1H3
InChIKeyFHXMNWPGUZALHJ-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.94
Rot. Bonds4

About 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde

5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde (PubChem CID 112620733) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
PubChem CID112620733
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCc1ncccn1
InChIInChI=1S/C13H11BrN2O2/c1-9-5-11(14)6-10(7-17)13(9)18-8-12-15-3-2-4-16-12/h2-7H,8H2,1H3
InChIKeyFHXMNWPGUZALHJ-UHFFFAOYSA-N
XLogP2.94
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)benzaldehyde
CID 112620547
5-bromo-2-[(2-chlorophenyl)methoxy]-3-methylbenzaldehyde
CID 112620643
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzaldehyde
CID 112620538
5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde
CID 112620556
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]-3-methylbenzaldehyde
CID 115961884
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
5-bromo-2-[(3-chlorophenyl)methoxy]-3-methylbenzaldehyde
CID 112620679
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
5-bromo-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 115961814
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylbenzaldehyde
CID 115961904

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde?
The IUPAC name of 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde (CID 112620733) is 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde is Cc1cc(Br)cc(C=O)c1OCc1ncccn1.
What is the InChIKey of 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde?
The InChIKey is FHXMNWPGUZALHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-9-5-11(14)6-10(7-17)13(9)18-8-12-15-3-2-4-16-12/h2-7H,8H2,1H3.
What are the key properties of 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde?
5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde has a molecular weight of 307.15 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 112620733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).