4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C19H26F3N7O3 — CID 127023671

IUPAC4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nccc(N2CCO[C@H]3CN(Cc4nccn4C)C[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.C2HF3O2/c1-21(2)17-19-5-4-15(20-17)24-8-9-25-14-11-23(10-13(14)24)12-16-18-6-7-22(16)3;3-2(4,5)1(6)7/h4-7,13-14H,8-12H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyADFVYTXJSCOBIQ-DFQHDRSWSA-N
MW457.46 g/mol
LogP1.00
Rot. Bonds4

About 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127023671) has the molecular formula C19H26F3N7O3 and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127023671
Molecular FormulaC19H26F3N7O3
Molecular Weight457.46 g/mol
Exact Mass457.20
IUPAC Name4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nccc(N2CCO[C@H]3CN(Cc4nccn4C)C[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.C2HF3O2/c1-21(2)17-19-5-4-15(20-17)24-8-9-25-14-11-23(10-13(14)24)12-16-18-6-7-22(16)3;3-2(4,5)1(6)7/h4-7,13-14H,8-12H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyADFVYTXJSCOBIQ-DFQHDRSWSA-N
XLogP1.00
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 127023671) is 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is CN(C)c1nccc(N2CCO[C@H]3CN(Cc4nccn4C)C[C@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ADFVYTXJSCOBIQ-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H25N7O.C2HF3O2/c1-21(2)17-19-5-4-15(20-17)24-8-9-25-14-11-23(10-13(14)24)12-16-18-6-7-22(16)3;3-2(4,5)1(6)7/h4-7,13-14H,8-12H2,1-3H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 457.46 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).