4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine

C23H21N9 — CID 18375876

IUPAC4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccnc(NN)n4)ccc32)n1)c1ccccc1
InChIInChI=1S/C23H21N9/c1-15(16-5-3-2-4-6-16)28-22-25-12-10-21(30-22)32-14-27-19-13-17(7-8-20(19)32)18-9-11-26-23(29-18)31-24/h2-15H,24H2,1H3,(H,25,28,30)(H,26,29,31)
InChIKeyVQRVAMMFIQPJGA-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.73
Rot. Bonds6

About 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine

4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 18375876) has the molecular formula C23H21N9 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID18375876
Molecular FormulaC23H21N9
Molecular Weight423.48 g/mol
Exact Mass423.19
IUPAC Name4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccnc(NN)n4)ccc32)n1)c1ccccc1
InChIInChI=1S/C23H21N9/c1-15(16-5-3-2-4-6-16)28-22-25-12-10-21(30-22)32-14-27-19-13-17(7-8-20(19)32)18-9-11-26-23(29-18)31-24/h2-15H,24H2,1H3,(H,25,28,30)(H,26,29,31)
InChIKeyVQRVAMMFIQPJGA-UHFFFAOYSA-N
XLogP3.73
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 18375876) is 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3cc(-c4ccnc(NN)n4)ccc32)n1)c1ccccc1.
What is the InChIKey of 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is VQRVAMMFIQPJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9/c1-15(16-5-3-2-4-6-16)28-22-25-12-10-21(30-22)32-14-27-19-13-17(7-8-20(19)32)18-9-11-26-23(29-18)31-24/h2-15H,24H2,1H3,(H,25,28,30)(H,26,29,31).
What are the key properties of 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 423.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 18375876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).