5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde

C11H7BrClN3O2 — CID 133384803

IUPAC5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde
SMILESNc1nc(Cl)cc(Oc2ccc(Br)c(C=O)c2)n1
InChIInChI=1S/C11H7BrClN3O2/c12-8-2-1-7(3-6(8)5-17)18-10-4-9(13)15-11(14)16-10/h1-5H,(H2,14,15,16)
InChIKeyPZNPVZNAPRTUGG-UHFFFAOYSA-N
MW328.55 g/mol
LogP3.08
Rot. Bonds3

About 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde

5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde (PubChem CID 133384803) has the molecular formula C11H7BrClN3O2 and a molecular weight of 328.55 g/mol. Its IUPAC name is 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde.

Molecular Properties

Compound Name5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde
PubChem CID133384803
Molecular FormulaC11H7BrClN3O2
Molecular Weight328.55 g/mol
Exact Mass326.94
IUPAC Name5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde
SMILESNc1nc(Cl)cc(Oc2ccc(Br)c(C=O)c2)n1
InChIInChI=1S/C11H7BrClN3O2/c12-8-2-1-7(3-6(8)5-17)18-10-4-9(13)15-11(14)16-10/h1-5H,(H2,14,15,16)
InChIKeyPZNPVZNAPRTUGG-UHFFFAOYSA-N
XLogP3.08
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde?
The IUPAC name of 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde (CID 133384803) is 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde.
What is the SMILES notation for 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde?
The canonical SMILES for 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde is Nc1nc(Cl)cc(Oc2ccc(Br)c(C=O)c2)n1.
What is the InChIKey of 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde?
The InChIKey is PZNPVZNAPRTUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O2/c12-8-2-1-7(3-6(8)5-17)18-10-4-9(13)15-11(14)16-10/h1-5H,(H2,14,15,16).
What are the key properties of 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde?
5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde has a molecular weight of 328.55 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde is sourced from PubChem (CID 133384803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).