2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol

C23H25F2N7O4 — CID 137103884

About 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol

2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol (PubChem CID 137103884) has the molecular formula C23H25F2N7O4 and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol.

Molecular Properties

• Compound Name: 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol
• PubChem CID: 137103884
• Molecular Formula: C23H25F2N7O4
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol
• SMILES: [H]/N=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC(F)F)n1)c1ccccc1O
• InChI: InChI=1S/C23H25F2N7O4/c1-30(2)10-11-31(3)17-13-20(36-22(24)25)16(12-18(17)32(34)35)29-23-27-9-8-15(28-23)21(26)14-6-4-5-7-19(14)33/h4-9,12-13,22,26,33H,10-11H2,1-3H3,(H,27,28,29)/b26-21+
• InChIKey: WCWFXSIITIQIHA-YYADALCUSA-N
• XLogP: 3.85
• TPSA: 140.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol?

The IUPAC name of 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol (CID 137103884) is 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol.

What is the SMILES notation for 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol?

The canonical SMILES for 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol is [H]/N=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC(F)F)n1)c1ccccc1O.

What is the InChIKey of 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol?

The InChIKey is WCWFXSIITIQIHA-YYADALCUSA-N. The full InChI is InChI=1S/C23H25F2N7O4/c1-30(2)10-11-31(3)17-13-20(36-22(24)25)16(12-18(17)32(34)35)29-23-27-9-8-15(28-23)21(26)14-6-4-5-7-19(14)33/h4-9,12-13,22,26,33H,10-11H2,1-3H3,(H,27,28,29)/b26-21+.

What are the key properties of 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol?

2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol has a molecular weight of 501.49 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol is sourced from PubChem (CID 137103884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).