(5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid

C19H20BrF3N4O5 — CID 155848549

About (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid

(5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155848549) has the molecular formula C19H20BrF3N4O5 and a molecular weight of 521.29 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155848549
• Molecular Formula: C19H20BrF3N4O5
• Molecular Weight: 521.29 g/mol
• Exact Mass: 520.06
• IUPAC Name: (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ncc2c(n1)C1(CCN(C(=O)c3ccc(Br)o3)C1)COC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H19BrN4O3.C2HF3O2/c1-21(2)16-19-7-11-8-24-10-17(14(11)20-16)5-6-22(9-17)15(23)12-3-4-13(18)25-12;3-2(4,5)1(6)7/h3-4,7H,5-6,8-10H2,1-2H3;(H,6,7)
• InChIKey: MAQIXEXRODOYFD-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.29
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (CID 155848549) is (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is CN(C)c1ncc2c(n1)C1(CCN(C(=O)c3ccc(Br)o3)C1)COC2.O=C(O)C(F)(F)F.

What is the InChIKey of (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is MAQIXEXRODOYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3.C2HF3O2/c1-21(2)16-19-7-11-8-24-10-17(14(11)20-16)5-6-22(9-17)15(23)12-3-4-13(18)25-12;3-2(4,5)1(6)7/h3-4,7H,5-6,8-10H2,1-2H3;(H,6,7).

What are the key properties of (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?

(5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 521.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromofuran-2-yl)-[2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).