5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

C22H18N8O3 — CID 146542596

IUPAC5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Nc3nc(Nc4ccc(O)cc4)nc(Nc4ccc(O)cc4)n3)cc2[nH]1
InChIInChI=1S/C22H18N8O3/c31-15-6-1-12(2-7-15)23-19-28-20(24-13-3-8-16(32)9-4-13)30-21(29-19)25-14-5-10-17-18(11-14)27-22(33)26-17/h1-11,31-32H,(H2,26,27,33)(H3,23,24,25,28,29,30)
InChIKeyGDIXYZBJZUPXNQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.68
Rot. Bonds6

About 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 146542596) has the molecular formula C22H18N8O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID146542596
Molecular FormulaC22H18N8O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Nc3nc(Nc4ccc(O)cc4)nc(Nc4ccc(O)cc4)n3)cc2[nH]1
InChIInChI=1S/C22H18N8O3/c31-15-6-1-12(2-7-15)23-19-28-20(24-13-3-8-16(32)9-4-13)30-21(29-19)25-14-5-10-17-18(11-14)27-22(33)26-17/h1-11,31-32H,(H2,26,27,33)(H3,23,24,25,28,29,30)
InChIKeyGDIXYZBJZUPXNQ-UHFFFAOYSA-N
XLogP3.68
TPSA163.87 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 53.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol
CID 741703
6-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydroindol-2-one
CID 160703504
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-4-carboxamide
CID 26663415
2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydrobenzimidazole-5-carboxamide
CID 59347105
1-amino-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 115192410
5-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 148698162
5-[(5-bromo-4-methyl-2-pyridinyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 115147001
5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 67015901
1-naphthalen-2-yl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 48746862
2,2-difluoro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 103605142
5-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 107681837
6-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-2-carboxamide
CID 32544873

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 146542596) is 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(Nc3nc(Nc4ccc(O)cc4)nc(Nc4ccc(O)cc4)n3)cc2[nH]1.
What is the InChIKey of 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GDIXYZBJZUPXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O3/c31-15-6-1-12(2-7-15)23-19-28-20(24-13-3-8-16(32)9-4-13)30-21(29-19)25-14-5-10-17-18(11-14)27-22(33)26-17/h1-11,31-32H,(H2,26,27,33)(H3,23,24,25,28,29,30).
What are the key properties of 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 442.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 146542596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).