5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione

C22H20N8O3 — CID 146350346

IUPAC5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione
SMILESNc1ccc(N(Cc2ccccn2)Cc2ccccn2)c(/N=N/C2C(=O)NC(=O)NC2=O)c1
InChIInChI=1S/C22H20N8O3/c23-14-7-8-18(17(11-14)28-29-19-20(31)26-22(33)27-21(19)32)30(12-15-5-1-3-9-24-15)13-16-6-2-4-10-25-16/h1-11,19H,12-13,23H2,(H2,26,27,31,32,33)/b29-28+
InChIKeyQANIPPSKCYAKNZ-ZQHSETAFSA-N
MW444.46 g/mol
LogP2.08
Rot. Bonds7

About 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione

5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 146350346) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione
PubChem CID146350346
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione
SMILESNc1ccc(N(Cc2ccccn2)Cc2ccccn2)c(/N=N/C2C(=O)NC(=O)NC2=O)c1
InChIInChI=1S/C22H20N8O3/c23-14-7-8-18(17(11-14)28-29-19-20(31)26-22(33)27-21(19)32)30(12-15-5-1-3-9-24-15)13-16-6-2-4-10-25-16/h1-11,19H,12-13,23H2,(H2,26,27,31,32,33)/b29-28+
InChIKeyQANIPPSKCYAKNZ-ZQHSETAFSA-N
XLogP2.08
TPSA155.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol
CID 146350343
5-amino-N-methyl-2-[methyl(pyridin-2-ylmethyl)amino]benzenesulfonamide
CID 103286757
2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 147026111
1-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,6-diol
CID 146350312
5-amino-N,2-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 61291923
4-amino-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43564701
4-(2-aminoethyl)-2-chloro-N-ethyl-N-(pyridin-2-ylmethyl)aniline
CID 81165802
4-(bromomethyl)-2-chloro-N-ethyl-N-(pyridin-2-ylmethyl)aniline
CID 107084678
1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol
CID 146993534
3-amino-5-bromo-6-[methyl(pyridin-2-ylmethyl)amino]-1,3-dihydroindol-2-one
CID 79344189
1-[[2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-7-methylnaphthalen-2-ol
CID 163854351
3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43460245

Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione (CID 146350346) is 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione is Nc1ccc(N(Cc2ccccn2)Cc2ccccn2)c(/N=N/C2C(=O)NC(=O)NC2=O)c1.
What is the InChIKey of 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is QANIPPSKCYAKNZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C22H20N8O3/c23-14-7-8-18(17(11-14)28-29-19-20(31)26-22(33)27-21(19)32)30(12-15-5-1-3-9-24-15)13-16-6-2-4-10-25-16/h1-11,19H,12-13,23H2,(H2,26,27,31,32,33)/b29-28+.
What are the key properties of 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione?
5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 444.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 146350346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).