furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H21F3N4O6 — CID 118745048

About furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745048) has the molecular formula C19H21F3N4O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118745048
• Molecular Formula: C19H21F3N4O6
• Molecular Weight: 458.39 g/mol
• Exact Mass: 458.14
• IUPAC Name: furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCOC2(COCCN(c3ncccn3)C2)C1
• InChI: InChI=1S/C17H20N4O4.C2HF3O2/c22-15(14-2-7-23-10-14)20-6-9-25-17(11-20)12-21(5-8-24-13-17)16-18-3-1-4-19-16;3-2(4,5)1(6)7/h1-4,7,10H,5-6,8-9,11-13H2;(H,6,7)
• InChIKey: WBNYAPSQDZVPSB-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 118.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118745048) is furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCOC2(COCCN(c3ncccn3)C2)C1.

What is the InChIKey of furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is WBNYAPSQDZVPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.C2HF3O2/c22-15(14-2-7-23-10-14)20-6-9-25-17(11-20)12-21(5-8-24-13-17)16-18-3-1-4-19-16;3-2(4,5)1(6)7/h1-4,7,10H,5-6,8-9,11-13H2;(H,6,7).

What are the key properties of furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?

furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.39 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).