4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde

C11H11N7O — CID 89006402

IUPAC4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde
SMILESNc1nc(N)c(/N=N/c2ccc(C=O)cc2)c(N)n1
InChIInChI=1S/C11H11N7O/c12-9-8(10(13)16-11(14)15-9)18-17-7-3-1-6(5-19)2-4-7/h1-5H,(H6,12,13,14,15,16)/b18-17+
InChIKeyPVCFQPDWQXVXHL-ISLYRVAYSA-N
MW257.26 g/mol
LogP1.45
Rot. Bonds3

About 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde

4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde (PubChem CID 89006402) has the molecular formula C11H11N7O and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde
PubChem CID89006402
Molecular FormulaC11H11N7O
Molecular Weight257.26 g/mol
Exact Mass257.10
IUPAC Name4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde
SMILESNc1nc(N)c(/N=N/c2ccc(C=O)cc2)c(N)n1
InChIInChI=1S/C11H11N7O/c12-9-8(10(13)16-11(14)15-9)18-17-7-3-1-6(5-19)2-4-7/h1-5H,(H6,12,13,14,15,16)/b18-17+
InChIKeyPVCFQPDWQXVXHL-ISLYRVAYSA-N
XLogP1.45
TPSA145.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde?
The IUPAC name of 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde (CID 89006402) is 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde.
What is the SMILES notation for 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde?
The canonical SMILES for 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde is Nc1nc(N)c(/N=N/c2ccc(C=O)cc2)c(N)n1.
What is the InChIKey of 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde?
The InChIKey is PVCFQPDWQXVXHL-ISLYRVAYSA-N. The full InChI is InChI=1S/C11H11N7O/c12-9-8(10(13)16-11(14)15-9)18-17-7-3-1-6(5-19)2-4-7/h1-5H,(H6,12,13,14,15,16)/b18-17+.
What are the key properties of 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde?
4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde has a molecular weight of 257.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzaldehyde is sourced from PubChem (CID 89006402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).