2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde

C13H10ClN5O — CID 146243949

IUPAC2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde
SMILESO=CCNc1ncc(Cl)c(-n2cnc3ccccc32)n1
InChIInChI=1S/C13H10ClN5O/c14-9-7-16-13(15-5-6-20)18-12(9)19-8-17-10-3-1-2-4-11(10)19/h1-4,6-8H,5H2,(H,15,16,18)
InChIKeyCPLCWTZGIAWPKV-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.08
Rot. Bonds4

About 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde

2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde (PubChem CID 146243949) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde
PubChem CID146243949
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde
SMILESO=CCNc1ncc(Cl)c(-n2cnc3ccccc32)n1
InChIInChI=1S/C13H10ClN5O/c14-9-7-16-13(15-5-6-20)18-12(9)19-8-17-10-3-1-2-4-11(10)19/h1-4,6-8H,5H2,(H,15,16,18)
InChIKeyCPLCWTZGIAWPKV-UHFFFAOYSA-N
XLogP2.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde?
The IUPAC name of 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde (CID 146243949) is 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde.
What is the SMILES notation for 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde?
The canonical SMILES for 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde is O=CCNc1ncc(Cl)c(-n2cnc3ccccc32)n1.
What is the InChIKey of 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde?
The InChIKey is CPLCWTZGIAWPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c14-9-7-16-13(15-5-6-20)18-12(9)19-8-17-10-3-1-2-4-11(10)19/h1-4,6-8H,5H2,(H,15,16,18).
What are the key properties of 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde?
2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde has a molecular weight of 287.71 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]acetaldehyde is sourced from PubChem (CID 146243949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).