3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde

C18H13BrN2O3 — CID 16643335

IUPAC3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1Oc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C18H13BrN2O3/c1-23-16-8-12(10-22)7-14(19)18(16)24-17-9-15(20-11-21-17)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyGHWXDECWIANOII-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.52
Rot. Bonds5

About 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde

3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde (PubChem CID 16643335) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde
PubChem CID16643335
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Name3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1Oc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C18H13BrN2O3/c1-23-16-8-12(10-22)7-14(19)18(16)24-17-9-15(20-11-21-17)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyGHWXDECWIANOII-UHFFFAOYSA-N
XLogP4.52
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.52
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
4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 598181
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
2-methoxy-6-phenylpyridine-4-carbaldehyde
CID 131526477
3-bromo-4-(6-chloropyrimidin-4-yl)oxy-5-methoxyaniline
CID 88536866
5-bromo-4-methoxy-2-phenylpyridine
CID 139429745
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 1008844
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromo-5-methoxybenzaldehyde
CID 66417756
3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 20985728

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde?
The IUPAC name of 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde (CID 16643335) is 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde?
The canonical SMILES for 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde is COc1cc(C=O)cc(Br)c1Oc1cc(-c2ccccc2)ncn1.
What is the InChIKey of 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde?
The InChIKey is GHWXDECWIANOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c1-23-16-8-12(10-22)7-14(19)18(16)24-17-9-15(20-11-21-17)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde?
3-bromo-5-methoxy-4-(6-phenylpyrimidin-4-yl)oxybenzaldehyde has a molecular weight of 385.22 g/mol, XLogP of 4.52, 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-(6-phenylpyrimidin-4-yl)oxybenzaldehyde is sourced from PubChem (CID 16643335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).