5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C21H20IN7O — CID 6322795

IUPAC5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCC(C)(C)c1ccc(/C=N\Nc2nc3nonc3nc2Nc2ccc(I)cc2)cc1
InChIInChI=1S/C21H20IN7O/c1-21(2,3)14-6-4-13(5-7-14)12-23-27-18-17(24-16-10-8-15(22)9-11-16)25-19-20(26-18)29-30-28-19/h4-12H,1-3H3,(H,24,25,28)(H,26,27,29)/b23-12-
InChIKeyUNHOXLDJEALJQA-FMCGGJTJSA-N
MW513.34 g/mol
LogP5.10
Rot. Bonds5

About 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 6322795) has the molecular formula C21H20IN7O and a molecular weight of 513.34 g/mol. Its IUPAC name is 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID6322795
Molecular FormulaC21H20IN7O
Molecular Weight513.34 g/mol
Exact Mass513.08
IUPAC Name5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCC(C)(C)c1ccc(/C=N\Nc2nc3nonc3nc2Nc2ccc(I)cc2)cc1
InChIInChI=1S/C21H20IN7O/c1-21(2,3)14-6-4-13(5-7-14)12-23-27-18-17(24-16-10-8-15(22)9-11-16)25-19-20(26-18)29-30-28-19/h4-12H,1-3H3,(H,24,25,28)(H,26,27,29)/b23-12-
InChIKeyUNHOXLDJEALJQA-FMCGGJTJSA-N
XLogP5.10
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.34
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[[5-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]hydrazinylidene]methyl]phenol
CID 135958634
ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
CID 85033706
4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135536213
N-(4-iodophenyl)-5-methoxy-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 3943340
5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6871945
4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 136878208
5-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 92847110
3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
CID 45148689
5-N-[(E)-1H-indol-3-ylmethylideneamino]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 137082807
6-N-(3-bromophenyl)-5-N-[(2,5-dibromophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4583723
6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514654
6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3099893

Frequently Asked Questions

What is the IUPAC name of 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 6322795) is 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is CC(C)(C)c1ccc(/C=N\Nc2nc3nonc3nc2Nc2ccc(I)cc2)cc1.
What is the InChIKey of 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is UNHOXLDJEALJQA-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H20IN7O/c1-21(2,3)14-6-4-13(5-7-14)12-23-27-18-17(24-16-10-8-15(22)9-11-16)25-19-20(26-18)29-30-28-19/h4-12H,1-3H3,(H,24,25,28)(H,26,27,29)/b23-12-.
What are the key properties of 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 513.34 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 6322795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).