5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde

C15H11BrN4O — CID 87883729

IUPAC5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde
SMILESBrc1cncnc1.O=Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C11H8N2O.C4H3BrN2/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11;5-4-1-6-3-7-2-4/h1-8H;1-3H
InChIKeyLMOCAAGGZVZJRB-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.20
Rot. Bonds2

About 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde

5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde (PubChem CID 87883729) has the molecular formula C15H11BrN4O and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde.

Molecular Properties

Compound Name5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde
PubChem CID87883729
Molecular FormulaC15H11BrN4O
Molecular Weight343.18 g/mol
Exact Mass342.01
IUPAC Name5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde
SMILESBrc1cncnc1.O=Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C11H8N2O.C4H3BrN2/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11;5-4-1-6-3-7-2-4/h1-8H;1-3H
InChIKeyLMOCAAGGZVZJRB-UHFFFAOYSA-N
XLogP3.20
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde?
The IUPAC name of 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde (CID 87883729) is 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde.
What is the SMILES notation for 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde?
The canonical SMILES for 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde is Brc1cncnc1.O=Cc1ccc(-c2cncnc2)cc1.
What is the InChIKey of 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde?
The InChIKey is LMOCAAGGZVZJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O.C4H3BrN2/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11;5-4-1-6-3-7-2-4/h1-8H;1-3H.
What are the key properties of 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde?
5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde has a molecular weight of 343.18 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidine;4-pyrimidin-5-ylbenzaldehyde is sourced from PubChem (CID 87883729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).