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

C16H22N4O3 — CID 124794563

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

2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone (PubChem CID 124794563) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone
• PubChem CID: 124794563
• Molecular Formula: C16H22N4O3
• Molecular Weight: 318.38 g/mol
• Exact Mass: 318.17
• IUPAC Name: 2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone
• SMILES: O=C(C[C@@]12COC[C@@H]1CN(c1ncccn1)C2)N1CCCCO1
• InChI: InChI=1S/C16H22N4O3/c21-14(20-6-1-2-7-23-20)8-16-11-19(9-13(16)10-22-12-16)15-17-4-3-5-18-15/h3-5,13H,1-2,6-12H2/t13-,16+/m0/s1
• InChIKey: SBTIOIHGAAJLGZ-XJKSGUPXSA-N
• XLogP: 0.87
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.38
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone (CID 124794563) is 2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone.

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

The canonical SMILES for 2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone is O=C(C[C@@]12COC[C@@H]1CN(c1ncccn1)C2)N1CCCCO1.

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

The InChIKey is SBTIOIHGAAJLGZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-14(20-6-1-2-7-23-20)8-16-11-19(9-13(16)10-22-12-16)15-17-4-3-5-18-15/h3-5,13H,1-2,6-12H2/t13-,16+/m0/s1.

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

2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone has a molecular weight of 318.38 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone is sourced from PubChem (CID 124794563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).