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

C22H24N8O4 — CID 6266225

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

2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 6266225) has the molecular formula C22H24N8O4 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 6266225
• Molecular Formula: C22H24N8O4
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.19
• IUPAC Name: 2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c(OC)c1
• InChI: InChI=1S/C22H24N8O4/c1-33-18-10-5-15(19(13-18)34-2)14-23-28-21-25-20(26-22(27-21)29-11-3-4-12-29)24-16-6-8-17(9-7-16)30(31)32/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,24,25,26,27,28)/b23-14-
• InChIKey: KTEWRFVXOKMFHH-UCQKPKSFSA-N
• XLogP: 3.59
• TPSA: 139.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	3.59
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 2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 6266225) is 2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is COc1ccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c(OC)c1.

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

The InChIKey is KTEWRFVXOKMFHH-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H24N8O4/c1-33-18-10-5-15(19(13-18)34-2)14-23-28-21-25-20(26-22(27-21)29-11-3-4-12-29)24-16-6-8-17(9-7-16)30(31)32/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,24,25,26,27,28)/b23-14-.

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

2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 464.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6266225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).