2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

C20H19BrN8O3 — CID 56696120

IUPAC2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H19BrN8O3/c21-15-3-1-2-14(12-15)13-22-27-19-24-18(23-16-4-6-17(7-5-16)29(30)31)25-20(26-19)28-8-10-32-11-9-28/h1-7,12-13H,8-11H2,(H2,23,24,25,26,27)/b22-13+
InChIKeyGXUMUQOLOURYHM-LPYMAVHISA-N
MW499.33 g/mol
LogP3.57
Rot. Bonds7

About 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 56696120) has the molecular formula C20H19BrN8O3 and a molecular weight of 499.33 g/mol. Its IUPAC name is 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID56696120
Molecular FormulaC20H19BrN8O3
Molecular Weight499.33 g/mol
Exact Mass498.08
IUPAC Name2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H19BrN8O3/c21-15-3-1-2-14(12-15)13-22-27-19-24-18(23-16-4-6-17(7-5-16)29(30)31)25-20(26-19)28-8-10-32-11-9-28/h1-7,12-13H,8-11H2,(H2,23,24,25,26,27)/b22-13+
InChIKeyGXUMUQOLOURYHM-LPYMAVHISA-N
XLogP3.57
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.33
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135479392
4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 4989417
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135685495
4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 4218459
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 6229210
2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135416266
4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 129216917
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 171979596
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387
2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135416283

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 56696120) is 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GXUMUQOLOURYHM-LPYMAVHISA-N. The full InChI is InChI=1S/C20H19BrN8O3/c21-15-3-1-2-14(12-15)13-22-27-19-24-18(23-16-4-6-17(7-5-16)29(30)31)25-20(26-19)28-8-10-32-11-9-28/h1-7,12-13H,8-11H2,(H2,23,24,25,26,27)/b22-13+.
What are the key properties of 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 499.33 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56696120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).