4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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

C19H24F3N5O3S — CID 127023305

IUPAC4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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(Cc4ccsc4)C[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-20(2)17-18-5-3-16(19-17)22-6-7-23-15-11-21(10-14(15)22)9-13-4-8-24-12-13;3-2(4,5)1(6)7/h3-5,8,12,14-15H,6-7,9-11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyXLDCMNSOHUIYCU-LIOBNPLQSA-N
MW459.49 g/mol
LogP2.33
Rot. Bonds4

About 4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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 127023305) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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 CID127023305
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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(Cc4ccsc4)C[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-20(2)17-18-5-3-16(19-17)22-6-7-23-15-11-21(10-14(15)22)9-13-4-8-24-12-13;3-2(4,5)1(6)7/h3-5,8,12,14-15H,6-7,9-11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyXLDCMNSOHUIYCU-LIOBNPLQSA-N
XLogP2.33
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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 127023305) is 4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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(Cc4ccsc4)C[C@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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 XLDCMNSOHUIYCU-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c1-20(2)17-18-5-3-16(19-17)22-6-7-23-15-11-21(10-14(15)22)9-13-4-8-24-12-13;3-2(4,5)1(6)7/h3-5,8,12,14-15H,6-7,9-11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of 4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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 459.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-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 127023305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).