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

C13H11BrN2O3 — CID 62700117

IUPAC3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCc1ncccn1
InChIInChI=1S/C13H11BrN2O3/c1-18-11-6-9(7-17)5-10(14)13(11)19-8-12-15-3-2-4-16-12/h2-7H,8H2,1H3
InChIKeyVHVHULWRUGTHNP-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.64
Rot. Bonds5

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

3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde (PubChem CID 62700117) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
PubChem CID62700117
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OCc1ncccn1
InChIInChI=1S/C13H11BrN2O3/c1-18-11-6-9(7-17)5-10(14)13(11)19-8-12-15-3-2-4-16-12/h2-7H,8H2,1H3
InChIKeyVHVHULWRUGTHNP-UHFFFAOYSA-N
XLogP2.64
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.64
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-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3-bromo-5-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]benzaldehyde
CID 102881304
3-bromo-5-methoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 61495152
3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622448
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde
CID 61484196
3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 115981974
2-[[4-(bromomethyl)-2,6-dimethoxyphenoxy]methyl]pyrimidine
CID 62700324
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 598181

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The IUPAC name of 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde (CID 62700117) is 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde is COc1cc(C=O)cc(Br)c1OCc1ncccn1.
What is the InChIKey of 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
The InChIKey is VHVHULWRUGTHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-18-11-6-9(7-17)5-10(14)13(11)19-8-12-15-3-2-4-16-12/h2-7H,8H2,1H3.
What are the key properties of 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde?
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde has a molecular weight of 323.15 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 62700117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).