2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile

C19H16N8O — CID 46892971

IUPAC2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C19H16N8O/c1-12-22-17(21-10-9-20)26-18(23-12)27-16-8-3-2-7-15(16)25-19(27)24-13-5-4-6-14(28)11-13/h2-8,11,28H,10H2,1H3,(H,24,25)(H,21,22,23,26)
InChIKeyMOYOOFRKRSCAKY-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.90
Rot. Bonds5

About 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile

2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile (PubChem CID 46892971) has the molecular formula C19H16N8O and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile
PubChem CID46892971
Molecular FormulaC19H16N8O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C19H16N8O/c1-12-22-17(21-10-9-20)26-18(23-12)27-16-8-3-2-7-15(16)25-19(27)24-13-5-4-6-14(28)11-13/h2-8,11,28H,10H2,1H3,(H,24,25)(H,21,22,23,26)
InChIKeyMOYOOFRKRSCAKY-UHFFFAOYSA-N
XLogP2.90
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile with MolForge

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Related Compounds

1-Phenyl-5-hydroxybenzimidazole
CID 667662
2-[[2-[[1-(2-Aminoethyl)-4-piperidyl]amino]benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
CID 511012
2-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 9840849
2-[[4-[(2,6-difluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10316274
3-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10357932
2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10472142
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-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10337265
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
3-{[2-(1H-Benzimidazol-1-YL)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-YL]amino}-4-methylphenol
CID 9547983

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile (CID 46892971) is 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile is Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1.
What is the InChIKey of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile?
The InChIKey is MOYOOFRKRSCAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O/c1-12-22-17(21-10-9-20)26-18(23-12)27-16-8-3-2-7-15(16)25-19(27)24-13-5-4-6-14(28)11-13/h2-8,11,28H,10H2,1H3,(H,24,25)(H,21,22,23,26).
What are the key properties of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile?
2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile has a molecular weight of 372.39 g/mol, XLogP of 2.90, 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]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile is sourced from PubChem (CID 46892971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).