[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C17H22F3N5O4 — CID 155825413

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2.C2HF3O2/c21-15(18-6-1-2-7-18)19-10-12-13(11-19)22-9-8-20(12)14-16-4-3-5-17-14;3-2(4,5)1(6)7/h3-5,12-13H,1-2,6-11H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyCIVUQINAXHFEDE-KZCZEQIWSA-N
MW417.39 g/mol
LogP1.22
Rot. Bonds1

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155825413) has the molecular formula C17H22F3N5O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155825413
Molecular FormulaC17H22F3N5O4
Molecular Weight417.39 g/mol
Exact Mass417.16
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2.C2HF3O2/c21-15(18-6-1-2-7-18)19-10-12-13(11-19)22-9-8-20(12)14-16-4-3-5-17-14;3-2(4,5)1(6)7/h3-5,12-13H,1-2,6-11H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyCIVUQINAXHFEDE-KZCZEQIWSA-N
XLogP1.22
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155825413) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CIVUQINAXHFEDE-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H21N5O2.C2HF3O2/c21-15(18-6-1-2-7-18)19-10-12-13(11-19)22-9-8-20(12)14-16-4-3-5-17-14;3-2(4,5)1(6)7/h3-5,12-13H,1-2,6-11H2;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 417.39 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).