2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine

C13H18N8O2 — CID 4022449

IUPAC2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)Nc1nc(NN)nc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H18N8O2/c1-13(2,3)19-11-16-10(17-12(18-11)20-14)15-8-5-4-6-9(7-8)21(22)23/h4-7H,14H2,1-3H3,(H3,15,16,17,18,19,20)
InChIKeyOAGDKRKRINDUDS-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.02
Rot. Bonds5

About 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine

2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 4022449) has the molecular formula C13H18N8O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID4022449
Molecular FormulaC13H18N8O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)Nc1nc(NN)nc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H18N8O2/c1-13(2,3)19-11-16-10(17-12(18-11)20-14)15-8-5-4-6-9(7-8)21(22)23/h4-7H,14H2,1-3H3,(H3,15,16,17,18,19,20)
InChIKeyOAGDKRKRINDUDS-UHFFFAOYSA-N
XLogP2.02
TPSA143.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

hydrazine;bis((3-nitrophenyl)hydrazine);hydrate
CID 158997537
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
[4-methyl-6-(3-nitrophenyl)pyrimidin-2-yl]hydrazine
CID 82192470
1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103989
6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 53418706
6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 156663716
2,7-dimethyl-N-(3-nitrophenyl)-1,8-naphthyridin-4-amine
CID 19258585
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine
CID 141341243
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
[3-nitro-5-(3-nitrophenoxy)phenyl]hydrazine
CID 80912353
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 4022449) is 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is CC(C)(C)Nc1nc(NN)nc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is OAGDKRKRINDUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O2/c1-13(2,3)19-11-16-10(17-12(18-11)20-14)15-8-5-4-6-9(7-8)21(22)23/h4-7H,14H2,1-3H3,(H3,15,16,17,18,19,20).
What are the key properties of 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 318.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4022449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).