2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C19H25F6N5O6 — CID 155828165

About 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828165) has the molecular formula C19H25F6N5O6 and a molecular weight of 533.43 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828165
• Molecular Formula: C19H25F6N5O6
• Molecular Weight: 533.43 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)CN1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N5O2.2C2HF3O2/c1-19(2)14(21)9-20-7-12-11(10-22-13(12)8-20)6-18-15-16-4-3-5-17-15;2*3-2(4,5)1(6)7/h3-5,11-13H,6-10H2,1-2H3,(H,16,17,18);2*(H,6,7)/t11-,12+,13+;;/m0../s1
• InChIKey: AKPORDONPUKQRO-QDDWCWDGSA-N
• XLogP: 1.19
• TPSA: 145.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155828165) is 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CN1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AKPORDONPUKQRO-QDDWCWDGSA-N. The full InChI is InChI=1S/C15H23N5O2.2C2HF3O2/c1-19(2)14(21)9-20-7-12-11(10-22-13(12)8-20)6-18-15-16-4-3-5-17-15;2*3-2(4,5)1(6)7/h3-5,11-13H,6-10H2,1-2H3,(H,16,17,18);2*(H,6,7)/t11-,12+,13+;;/m0../s1.

What are the key properties of 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).