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

C24H21N9O5 — CID 56698753

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

4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 56698753) has the molecular formula C24H21N9O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is 4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 56698753
• Molecular Formula: C24H21N9O5
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.17
• IUPAC Name: 4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc(N3CCCC3)n2)cc1
• InChI: InChI=1S/C24H21N9O5/c34-32(35)18-7-3-16(4-8-18)21-12-11-20(38-21)15-25-30-23-27-22(28-24(29-23)31-13-1-2-14-31)26-17-5-9-19(10-6-17)33(36)37/h3-12,15H,1-2,13-14H2,(H2,26,27,28,29,30)/b25-15+
• InChIKey: ZWNBIFZGIWSJIX-MFKUBSTISA-N
• XLogP: 4.74
• TPSA: 177.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 56698753) is 4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc(N3CCCC3)n2)cc1.

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

The InChIKey is ZWNBIFZGIWSJIX-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N9O5/c34-32(35)18-7-3-16(4-8-18)21-12-11-20(38-21)15-25-30-23-27-22(28-24(29-23)31-13-1-2-14-31)26-17-5-9-19(10-6-17)33(36)37/h3-12,15H,1-2,13-14H2,(H2,26,27,28,29,30)/b25-15+.

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

4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 515.49 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56698753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).