2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol

C24H29F3N8O4 — CID 155624499

About 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol

2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 155624499) has the molecular formula C24H29F3N8O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 155624499
• Molecular Formula: C24H29F3N8O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccccc2C(C)(O)C(F)(F)F)n1
• InChI: InChI=1S/C24H29F3N8O4/c1-23(36,24(25,26)27)15-8-6-7-9-16(15)30-21-28-14-29-22(32-21)31-17-12-19(35(37)38)18(13-20(17)39-5)34(4)11-10-33(2)3/h6-9,12-14,36H,10-11H2,1-5H3,(H2,28,29,30,31,32)
• InChIKey: SBKHBYDDMCRRQH-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol (CID 155624499) is 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccccc2C(C)(O)C(F)(F)F)n1.

What is the InChIKey of 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is SBKHBYDDMCRRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O4/c1-23(36,24(25,26)27)15-8-6-7-9-16(15)30-21-28-14-29-22(32-21)31-17-12-19(35(37)38)18(13-20(17)39-5)34(4)11-10-33(2)3/h6-9,12-14,36H,10-11H2,1-5H3,(H2,28,29,30,31,32).

What are the key properties of 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol?

2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 550.54 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 155624499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).