1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole

C15H13N5 — CID 140883888

IUPAC1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cncnc3C)n(CC)c2c1
InChIInChI=1S/C15H13N5/c1-4-20-14-7-11(16-3)5-6-13(14)19-15(20)12-8-17-9-18-10(12)2/h5-9H,4H2,1-2H3
InChIKeySTNUDVQADFRVLA-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.37
Rot. Bonds2

About 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole

1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole (PubChem CID 140883888) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole.

Molecular Properties

Compound Name1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole
PubChem CID140883888
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cncnc3C)n(CC)c2c1
InChIInChI=1S/C15H13N5/c1-4-20-14-7-11(16-3)5-6-13(14)19-15(20)12-8-17-9-18-10(12)2/h5-9H,4H2,1-2H3
InChIKeySTNUDVQADFRVLA-UHFFFAOYSA-N
XLogP3.37
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole 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 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole?
The IUPAC name of 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole (CID 140883888) is 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole.
What is the SMILES notation for 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole?
The canonical SMILES for 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole is [C-]#[N+]c1ccc2nc(-c3cncnc3C)n(CC)c2c1.
What is the InChIKey of 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole?
The InChIKey is STNUDVQADFRVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c1-4-20-14-7-11(16-3)5-6-13(14)19-15(20)12-8-17-9-18-10(12)2/h5-9H,4H2,1-2H3.
What are the key properties of 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole?
1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole has a molecular weight of 263.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-isocyano-2-(4-methylpyrimidin-5-yl)benzimidazole is sourced from PubChem (CID 140883888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).