(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene

C22H25N9O4 — CID 91501256

IUPAC(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene
SMILESO=[N+]([O-])c1ccc(-n2cccc2C/N=N/c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H25N9O4/c32-31(33)18-5-3-17(4-6-18)30-7-1-2-19(30)16-23-27-20-24-21(28-8-12-34-13-9-28)26-22(25-20)29-10-14-35-15-11-29/h1-7H,8-16H2/b27-23+
InChIKeyXQTLHLAPCQDQOG-SLEBQGDGSA-N
MW479.50 g/mol
LogP2.53
Rot. Bonds7

About (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene

(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene (PubChem CID 91501256) has the molecular formula C22H25N9O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene.

Molecular Properties

Compound Name(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene
PubChem CID91501256
Molecular FormulaC22H25N9O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene
SMILESO=[N+]([O-])c1ccc(-n2cccc2C/N=N/c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H25N9O4/c32-31(33)18-5-3-17(4-6-18)30-7-1-2-19(30)16-23-27-20-24-21(28-8-12-34-13-9-28)26-22(25-20)29-10-14-35-15-11-29/h1-7H,8-16H2/b27-23+
InChIKeyXQTLHLAPCQDQOG-SLEBQGDGSA-N
XLogP2.53
TPSA136.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine
CID 170871113
[1-(4-nitrophenyl)pyrrol-2-yl]methanol
CID 894394
4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 129216917
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine
CID 170921654
4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine
CID 123399322
2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol
CID 123969997
N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 23787494
4-[[4-(4-methylpiperazin-1-yl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine
CID 123946294
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
4-morpholin-4-yl-6-[(E)-(4-nitrophenyl)methylideneamino]oxy-1,3,5-triazin-2-amine
CID 5349526
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218

Frequently Asked Questions

What is the IUPAC name of (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene?
The IUPAC name of (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene (CID 91501256) is (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene.
What is the SMILES notation for (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene?
The canonical SMILES for (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene is O=[N+]([O-])c1ccc(-n2cccc2C/N=N/c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene?
The InChIKey is XQTLHLAPCQDQOG-SLEBQGDGSA-N. The full InChI is InChI=1S/C22H25N9O4/c32-31(33)18-5-3-17(4-6-18)30-7-1-2-19(30)16-23-27-20-24-21(28-8-12-34-13-9-28)26-22(25-20)29-10-14-35-15-11-29/h1-7H,8-16H2/b27-23+.
What are the key properties of (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene?
(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene has a molecular weight of 479.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene is sourced from PubChem (CID 91501256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).