3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide

C33H26N6O6 — CID 18916797

About 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide

3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide (PubChem CID 18916797) has the molecular formula C33H26N6O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
• PubChem CID: 18916797
• Molecular Formula: C33H26N6O6
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.19
• IUPAC Name: 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C#N)ccc3Oc3ccccc3)nc(NCc3ccccc3)c2[N+](=O)[O-])c1
• InChI: InChI=1S/C33H26N6O6/c1-38(2)32(40)24-12-9-15-26(19-24)44-31-29(39(41)42)30(35-21-22-10-5-3-6-11-22)36-33(37-31)45-28-18-23(20-34)16-17-27(28)43-25-13-7-4-8-14-25/h3-19H,21H2,1-2H3,(H,35,36,37)
• InChIKey: UHCNSKLDDKINFY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 152.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide (CID 18916797) is 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C#N)ccc3Oc3ccccc3)nc(NCc3ccccc3)c2[N+](=O)[O-])c1.

What is the InChIKey of 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide?

The InChIKey is UHCNSKLDDKINFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O6/c1-38(2)32(40)24-12-9-15-26(19-24)44-31-29(39(41)42)30(35-21-22-10-5-3-6-11-22)36-33(37-31)45-28-18-23(20-34)16-17-27(28)43-25-13-7-4-8-14-25/h3-19H,21H2,1-2H3,(H,35,36,37).

What are the key properties of 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide?

3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide has a molecular weight of 602.61 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 18916797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).