2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O6 — CID 155838314

About 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155838314) has the molecular formula C19H25F3N4O6 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155838314
• Molecular Formula: C19H25F3N4O6
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.17
• IUPAC Name: 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N3CCCCO3)C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N4O4.C2HF3O2/c1-23-15-6-14(18-12-19-15)20-8-13-9-24-11-17(13,10-20)7-16(22)21-4-2-3-5-25-21;3-2(4,5)1(6)7/h6,12-13H,2-5,7-11H2,1H3;(H,6,7)/t13-,17+;/m1./s1
• InChIKey: VEIOGRAGNMGRMB-YNDBEVAQSA-N
• XLogP: 1.52
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155838314) is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N3CCCCO3)C2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is VEIOGRAGNMGRMB-YNDBEVAQSA-N. The full InChI is InChI=1S/C17H24N4O4.C2HF3O2/c1-23-15-6-14(18-12-19-15)20-8-13-9-24-11-17(13,10-20)7-16(22)21-4-2-3-5-25-21;3-2(4,5)1(6)7/h6,12-13H,2-5,7-11H2,1H3;(H,6,7)/t13-,17+;/m1./s1.

What are the key properties of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).