2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile

C18H14N8O — CID 50990922

IUPAC2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESN#CCNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C18H14N8O/c19-8-9-20-16-21-11-22-17(25-16)26-15-7-2-1-6-14(15)24-18(26)23-12-4-3-5-13(27)10-12/h1-7,10-11,27H,9H2,(H,23,24)(H,20,21,22,25)
InChIKeyFEBJYEFFVIDUNF-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.60
Rot. Bonds5

About 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile

2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile (PubChem CID 50990922) has the molecular formula C18H14N8O and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile
PubChem CID50990922
Molecular FormulaC18H14N8O
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESN#CCNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C18H14N8O/c19-8-9-20-16-21-11-22-17(25-16)26-15-7-2-1-6-14(15)24-18(26)23-12-4-3-5-13(27)10-12/h1-7,10-11,27H,9H2,(H,23,24)(H,20,21,22,25)
InChIKeyFEBJYEFFVIDUNF-UHFFFAOYSA-N
XLogP2.60
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-1,3-benzodiazol-1-yl)phenol
CID 5328449
1-Phenyl-5-hydroxybenzimidazole
CID 667662
3-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10357932
1-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10804748
5-(1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-1H-benzo[d]imidazol-2-ylamino)benzene-1,3-diol
CID 46861592
3-[[9-Cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
CID 54761308
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
5-Hydroxybenzimidazole
CID 3082533
3-{[2-(1H-Benzimidazol-1-YL)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-YL]amino}-4-methylphenol
CID 9547983
1-Phenylbenzimidazole deriv. 27
CID 5328438
1-Phenylbenzimidazole deriv. 77
CID 5328475
1-phenyl-1H-1,3-benzodiazole-5,6-diol
CID 5328526

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile (CID 50990922) is 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile is N#CCNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1.
What is the InChIKey of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile?
The InChIKey is FEBJYEFFVIDUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O/c19-8-9-20-16-21-11-22-17(25-16)26-15-7-2-1-6-14(15)24-18(26)23-12-4-3-5-13(27)10-12/h1-7,10-11,27H,9H2,(H,23,24)(H,20,21,22,25).
What are the key properties of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile?
2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile has a molecular weight of 358.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]acetonitrile is sourced from PubChem (CID 50990922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).