6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid

C25H23N3O4 — CID 123756905

About 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid

6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid (PubChem CID 123756905) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid.

Molecular Properties

• Compound Name: 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
• PubChem CID: 123756905
• Molecular Formula: C25H23N3O4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.17
• IUPAC Name: 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
• SMILES: COc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCCC=CC(=O)O)c23)cc1
• InChI: InChI=1S/C25H23N3O4/c1-31-19-13-11-17(12-14-19)21-22-24(26-15-7-3-6-10-20(29)30)27-16-28-25(22)32-23(21)18-8-4-2-5-9-18/h2,4-6,8-14,16H,3,7,15H2,1H3,(H,29,30)(H,26,27,28)
• InChIKey: DGLPKOZUCQKVKK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid?

The IUPAC name of 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid (CID 123756905) is 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid.

What is the SMILES notation for 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid?

The canonical SMILES for 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCCC=CC(=O)O)c23)cc1.

What is the InChIKey of 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid?

The InChIKey is DGLPKOZUCQKVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-19-13-11-17(12-14-19)21-22-24(26-15-7-3-6-10-20(29)30)27-16-28-25(22)32-23(21)18-8-4-2-5-9-18/h2,4-6,8-14,16H,3,7,15H2,1H3,(H,29,30)(H,26,27,28).

What are the key properties of 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid?

6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid has a molecular weight of 429.48 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid is sourced from PubChem (CID 123756905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).