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

C19H20N6O2 — CID 156663716

IUPAC6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H20N6O2/c1-19(2,3)16-22-17(20-13-7-5-4-6-8-13)24-18(23-16)21-14-9-11-15(12-10-14)25(26)27/h4-12H,1-3H3,(H2,20,21,22,23,24)
InChIKeyXGPXBRSUEYBSAX-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.56
Rot. Bonds5

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

6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 156663716) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID156663716
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H20N6O2/c1-19(2,3)16-22-17(20-13-7-5-4-6-8-13)24-18(23-16)21-14-9-11-15(12-10-14)25(26)27/h4-12H,1-3H3,(H2,20,21,22,23,24)
InChIKeyXGPXBRSUEYBSAX-UHFFFAOYSA-N
XLogP4.56
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
CID 86206737
2-N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 22303545
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
2-N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 6088818
3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol
CID 135939450
2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171979391
4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine
CID 4677450
2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 3116177

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 156663716) is 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is CC(C)(C)c1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XGPXBRSUEYBSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-19(2,3)16-22-17(20-13-7-5-4-6-8-13)24-18(23-16)21-14-9-11-15(12-10-14)25(26)27/h4-12H,1-3H3,(H2,20,21,22,23,24).
What are the key properties of 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 364.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 156663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).