3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde

C14H13BrN2O3 — CID 62700306

IUPAC3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ncccn1
InChIInChI=1S/C14H13BrN2O3/c1-2-19-12-7-10(8-18)6-11(15)14(12)20-9-13-16-4-3-5-17-13/h3-8H,2,9H2,1H3
InChIKeyALWDDCJSSAMVTP-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.03
Rot. Bonds6

About 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde

3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde (PubChem CID 62700306) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
PubChem CID62700306
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ncccn1
InChIInChI=1S/C14H13BrN2O3/c1-2-19-12-7-10(8-18)6-11(15)14(12)20-9-13-16-4-3-5-17-13/h3-8H,2,9H2,1H3
InChIKeyALWDDCJSSAMVTP-UHFFFAOYSA-N
XLogP3.03
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 115981974
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-bromo-5-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 43627063
3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 1252083
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
CID 43627017
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
CID 106929617
3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde (CID 62700306) is 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1ncccn1.
What is the InChIKey of 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The InChIKey is ALWDDCJSSAMVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-2-19-12-7-10(8-18)6-11(15)14(12)20-9-13-16-4-3-5-17-13/h3-8H,2,9H2,1H3.
What are the key properties of 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde has a molecular weight of 337.17 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 62700306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).