6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione

C25H25N7O6 — CID 56596404

About 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione

6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 56596404) has the molecular formula C25H25N7O6 and a molecular weight of 519.52 g/mol. Its IUPAC name is 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 56596404
• Molecular Formula: C25H25N7O6
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.19
• IUPAC Name: 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: COc1ccc(Cn2c(NCc3cccnc3N)nc(=O)n(Cc3ccc(OC)c([N+](=O)[O-])c3)c2=O)cc1
• InChI: InChI=1S/C25H25N7O6/c1-37-19-8-5-16(6-9-19)14-30-23(28-13-18-4-3-11-27-22(18)26)29-24(33)31(25(30)34)15-17-7-10-21(38-2)20(12-17)32(35)36/h3-12H,13-15H2,1-2H3,(H2,26,27)(H,28,29,33)
• InChIKey: GTEIDAQIYTXRDG-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 169.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione (CID 56596404) is 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione is COc1ccc(Cn2c(NCc3cccnc3N)nc(=O)n(Cc3ccc(OC)c([N+](=O)[O-])c3)c2=O)cc1.

What is the InChIKey of 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is GTEIDAQIYTXRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O6/c1-37-19-8-5-16(6-9-19)14-30-23(28-13-18-4-3-11-27-22(18)26)29-24(33)31(25(30)34)15-17-7-10-21(38-2)20(12-17)32(35)36/h3-12H,13-15H2,1-2H3,(H2,26,27)(H,28,29,33).

What are the key properties of 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?

6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 519.52 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 56596404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).