ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate

C25H34N4O3 — CID 20925092

About ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 20925092) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 20925092
• Molecular Formula: C25H34N4O3
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.26
• IUPAC Name: ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCCCN(CCCNc1nc(C)nc2oc(C)c(C(=O)OCC)c12)Cc1ccccc1
• InChI: InChI=1S/C25H34N4O3/c1-5-7-15-29(17-20-12-9-8-10-13-20)16-11-14-26-23-22-21(25(30)31-6-2)18(3)32-24(22)28-19(4)27-23/h8-10,12-13H,5-7,11,14-17H2,1-4H3,(H,26,27,28)
• InChIKey: KVRSIFCFWPKUHL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate (CID 20925092) is ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate is CCCCN(CCCNc1nc(C)nc2oc(C)c(C(=O)OCC)c12)Cc1ccccc1.

What is the InChIKey of ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is KVRSIFCFWPKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-5-7-15-29(17-20-12-9-8-10-13-20)16-11-14-26-23-22-21(25(30)31-6-2)18(3)32-24(22)28-19(4)27-23/h8-10,12-13H,5-7,11,14-17H2,1-4H3,(H,26,27,28).

What are the key properties of ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate?

ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[benzyl(butyl)amino]propylamino]-2,6-dimethylfuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 20925092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).