tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate

C25H30N2O4 — CID 59544057

About tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate

tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate (PubChem CID 59544057) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate.

Molecular Properties

• Compound Name: tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate
• PubChem CID: 59544057
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate
• SMILES: C=Cc1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C25H30N2O4/c1-6-19-21-23(29-17(2)12-10-11-15-20(28)31-25(3,4)5)26-16-27-24(21)30-22(19)18-13-8-7-9-14-18/h6-9,13-14,16-17H,1,10-12,15H2,2-5H3/t17-/m1/s1
• InChIKey: ARRBGSSJODELRT-QGZVFWFLSA-N
• XLogP: 6.20
• TPSA: 74.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate?

The IUPAC name of tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate (CID 59544057) is tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate.

What is the SMILES notation for tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate?

The canonical SMILES for tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate is C=Cc1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate?

The InChIKey is ARRBGSSJODELRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-6-19-21-23(29-17(2)12-10-11-15-20(28)31-25(3,4)5)26-16-27-24(21)30-22(19)18-13-8-7-9-14-18/h6-9,13-14,16-17H,1,10-12,15H2,2-5H3/t17-/m1/s1.

What are the key properties of tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate?

tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate has a molecular weight of 422.53 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate is sourced from PubChem (CID 59544057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).