2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol

C22H23Br2ClN8O6 — CID 138399424

IUPAC2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.O=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2N3O6.C9H16ClN5/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h1-6,19H;5H2,1-4H3,(H2,11,12,13,14,15)/b16-6-;
InChIKeyNTRTVUAPNTYURY-NKBLJONXSA-N
MW690.74 g/mol
LogP6.31
Rot. Bonds8

About 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol (PubChem CID 138399424) has the molecular formula C22H23Br2ClN8O6 and a molecular weight of 690.74 g/mol. Its IUPAC name is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol.

Molecular Properties

Compound Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol
PubChem CID138399424
Molecular FormulaC22H23Br2ClN8O6
Molecular Weight690.74 g/mol
Exact Mass687.98
IUPAC Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.O=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2N3O6.C9H16ClN5/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h1-6,19H;5H2,1-4H3,(H2,11,12,13,14,15)/b16-6-;
InChIKeyNTRTVUAPNTYURY-NKBLJONXSA-N
XLogP6.31
TPSA190.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
CID 155099151
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium
CID 173261505
[2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate
CID 173459772
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
CID 135468612
(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 624014
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 135479591
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217645
2-chloro-4-nitro-1-pent-2-en-3-yloxybenzene
CID 57128308
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol (CID 138399424) is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol.
What is the SMILES notation for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The canonical SMILES for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol is CCNc1nc(Cl)nc(NC(C)(C)C)n1.O=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The InChIKey is NTRTVUAPNTYURY-NKBLJONXSA-N. The full InChI is InChI=1S/C13H7Br2N3O6.C9H16ClN5/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h1-6,19H;5H2,1-4H3,(H2,11,12,13,14,15)/b16-6-;.
What are the key properties of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol?
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol has a molecular weight of 690.74 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol is sourced from PubChem (CID 138399424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).