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

C21H21BrN8O4 — CID 4989417

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

4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 4989417) has the molecular formula C21H21BrN8O4 and a molecular weight of 529.36 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 4989417
• Molecular Formula: C21H21BrN8O4
• Molecular Weight: 529.36 g/mol
• Exact Mass: 528.09
• IUPAC Name: 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc([N+](=O)[O-])cc1C=NNc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C21H21BrN8O4/c1-33-18-6-5-17(30(31)32)11-14(18)13-23-28-20-25-19(24-16-4-2-3-15(22)12-16)26-21(27-20)29-7-9-34-10-8-29/h2-6,11-13H,7-10H2,1H3,(H2,24,25,26,27,28)
• InChIKey: YDDOTWMHYBPQFN-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 139.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.36
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 4989417) is 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is COc1ccc([N+](=O)[O-])cc1C=NNc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1.

What is the InChIKey of 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is YDDOTWMHYBPQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN8O4/c1-33-18-6-5-17(30(31)32)11-14(18)13-23-28-20-25-19(24-16-4-2-3-15(22)12-16)26-21(27-20)29-7-9-34-10-8-29/h2-6,11-13H,7-10H2,1H3,(H2,24,25,26,27,28).

What are the key properties of 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 529.36 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4989417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).