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

C19H16N8O2 — CID 54580063

IUPAC2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESCOc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C19H16N8O2/c1-29-19-25-16(21-10-9-20)24-18(26-19)27-15-8-3-2-7-14(15)23-17(27)22-12-5-4-6-13(28)11-12/h2-8,11,28H,10H2,1H3,(H,22,23)(H,21,24,25,26)
InChIKeyKBAFRYQOOQHQKY-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.60
Rot. Bonds6

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

2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile (PubChem CID 54580063) has the molecular formula C19H16N8O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile
PubChem CID54580063
Molecular FormulaC19H16N8O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESCOc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C19H16N8O2/c1-29-19-25-16(21-10-9-20)24-18(26-19)27-15-8-3-2-7-14(15)23-17(27)22-12-5-4-6-13(28)11-12/h2-8,11,28H,10H2,1H3,(H,22,23)(H,21,24,25,26)
InChIKeyKBAFRYQOOQHQKY-UHFFFAOYSA-N
XLogP2.60
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile (CID 54580063) is 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile is COc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1.
What is the InChIKey of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile?
The InChIKey is KBAFRYQOOQHQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O2/c1-29-19-25-16(21-10-9-20)24-18(26-19)27-15-8-3-2-7-14(15)23-17(27)22-12-5-4-6-13(28)11-12/h2-8,11,28H,10H2,1H3,(H,22,23)(H,21,24,25,26).
What are the key properties of 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile?
2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile has a molecular weight of 388.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-hydroxyanilino)benzimidazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]acetonitrile is sourced from PubChem (CID 54580063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).