5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

C16H13N7O2 — CID 3693143

IUPAC5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13N7O2/c17-15-14(23(24)25)16(19-10-18-15)20-11-6-8-13(9-7-11)22-21-12-4-2-1-3-5-12/h1-10H,(H3,17,18,19,20)/b22-21+
InChIKeyZJSNGDSQXFXROQ-QURGRASLSA-N
MW335.33 g/mol
LogP4.13
Rot. Bonds5

About 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (PubChem CID 3693143) has the molecular formula C16H13N7O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
PubChem CID3693143
Molecular FormulaC16H13N7O2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13N7O2/c17-15-14(23(24)25)16(19-10-18-15)20-11-6-8-13(9-7-11)22-21-12-4-2-1-3-5-12/h1-10H,(H3,17,18,19,20)/b22-21+
InChIKeyZJSNGDSQXFXROQ-QURGRASLSA-N
XLogP4.13
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (CID 3693143) is 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The InChIKey is ZJSNGDSQXFXROQ-QURGRASLSA-N. The full InChI is InChI=1S/C16H13N7O2/c17-15-14(23(24)25)16(19-10-18-15)20-11-6-8-13(9-7-11)22-21-12-4-2-1-3-5-12/h1-10H,(H3,17,18,19,20)/b22-21+.
What are the key properties of 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine has a molecular weight of 335.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 3693143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).