3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde

C16H17N5O — CID 59783936

IUPAC3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde
SMILESCC(C)(C)Nc1cncc(-n2cnc3ccc(C=O)cc32)n1
InChIInChI=1S/C16H17N5O/c1-16(2,3)20-14-7-17-8-15(19-14)21-10-18-12-5-4-11(9-22)6-13(12)21/h4-10H,1-3H3,(H,19,20)
InChIKeyRWQOXXXHMJZKIO-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.84
Rot. Bonds3

About 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde

3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde (PubChem CID 59783936) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde
PubChem CID59783936
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde
SMILESCC(C)(C)Nc1cncc(-n2cnc3ccc(C=O)cc32)n1
InChIInChI=1S/C16H17N5O/c1-16(2,3)20-14-7-17-8-15(19-14)21-10-18-12-5-4-11(9-22)6-13(12)21/h4-10H,1-3H3,(H,19,20)
InChIKeyRWQOXXXHMJZKIO-UHFFFAOYSA-N
XLogP2.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde?
The IUPAC name of 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde (CID 59783936) is 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde is CC(C)(C)Nc1cncc(-n2cnc3ccc(C=O)cc32)n1.
What is the InChIKey of 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde?
The InChIKey is RWQOXXXHMJZKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-16(2,3)20-14-7-17-8-15(19-14)21-10-18-12-5-4-11(9-22)6-13(12)21/h4-10H,1-3H3,(H,19,20).
What are the key properties of 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde?
3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde has a molecular weight of 295.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(tert-butylamino)pyrazin-2-yl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 59783936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).