tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine

C26H37N3O5 — CID 171560223

About tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine

tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 171560223) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 171560223
• Molecular Formula: C26H37N3O5
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.27
• IUPAC Name: tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC(C)(C)OC=O.CCCCCCc1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
• InChI: InChI=1S/C20H25N3O.C5H10O2.CH2O2/c1-2-3-4-5-12-17-21-18-15-10-6-7-11-16(15)24-19(18)20(22-17)23-13-8-9-14-23;1-5(2,3)7-4-6;2-1-3/h6-7,10-11H,2-5,8-9,12-14H2,1H3;4H,1-3H3;1H,(H,2,3)
• InChIKey: YFGKDWDKQGEAOX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 171560223) is tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine is CC(C)(C)OC=O.CCCCCCc1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO.

What is the InChIKey of tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is YFGKDWDKQGEAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C5H10O2.CH2O2/c1-2-3-4-5-12-17-21-18-15-10-6-7-11-16(15)24-19(18)20(22-17)23-13-8-9-14-23;1-5(2,3)7-4-6;2-1-3/h6-7,10-11H,2-5,8-9,12-14H2,1H3;4H,1-3H3;1H,(H,2,3).

What are the key properties of tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine?

tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 471.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 171560223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).