dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C24H20BrN3O5 — CID 168641625

About dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641625) has the molecular formula C24H20BrN3O5 and a molecular weight of 510.34 g/mol. Its IUPAC name is dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168641625
• Molecular Formula: C24H20BrN3O5
• Molecular Weight: 510.34 g/mol
• Exact Mass: 509.06
• IUPAC Name: dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)=O)cc2Br)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C24H20BrN3O5/c1-13(29)15-9-10-18(17(25)11-15)28-21(24(31)33-3)20(23(30)32-2)19(16(12-26)22(28)27)14-7-5-4-6-8-14/h4-11,19H,27H2,1-3H3
• InChIKey: VWTKPJPEGWBZKL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 122.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.34
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641625) is dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)=O)cc2Br)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is VWTKPJPEGWBZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O5/c1-13(29)15-9-10-18(17(25)11-15)28-21(24(31)33-3)20(23(30)32-2)19(16(12-26)22(28)27)14-7-5-4-6-8-14/h4-11,19H,27H2,1-3H3.

What are the key properties of dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 510.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).