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

C17H17F3N6O4 — CID 155847217

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C15H16N6O2.C2HF3O2/c22-14(11-8-16-4-5-17-11)20-9-12-13(10-20)23-7-6-21(12)15-18-2-1-3-19-15;3-2(4,5)1(6)7/h1-5,8,12-13H,6-7,9-10H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyIYJYGIZGGDBPBS-KZCZEQIWSA-N
MW426.36 g/mol
LogP0.63
Rot. Bonds2

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847217) has the molecular formula C17H17F3N6O4 and a molecular weight of 426.36 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]-pyrazin-2-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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847217
Molecular FormulaC17H17F3N6O4
Molecular Weight426.36 g/mol
Exact Mass426.13
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C15H16N6O2.C2HF3O2/c22-14(11-8-16-4-5-17-11)20-9-12-13(10-20)23-7-6-21(12)15-18-2-1-3-19-15;3-2(4,5)1(6)7/h1-5,8,12-13H,6-7,9-10H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyIYJYGIZGGDBPBS-KZCZEQIWSA-N
XLogP0.63
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 97460464
7-[2-Hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
CID 2818412
2-{[2-(Trifluoromethyl)morpholin-4-yl]carbonyl}imidazo[1,2-a]pyrimidine
CID 56861906
Pyrazin-2-yl-(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745302
(4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022980
Methyl 3-[imidazo[1,2-a]pyrimidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 51103030
[7-(5-fluoropyrimidin-2-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-morpholin-4-ylmethanone
CID 97390967
[(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methylpyrazin-2-yl)methanone
CID 97510724
(3-((5-Fluoropyrimidin-2-yl)oxy)pyrrolidin-1-yl)(pyrazin-2-yl)methanone
CID 119100402
[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 129355597
[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 129355598
N-(2,2-difluoroethyl)-N-(2-hydroxypropyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 138017234

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]-pyrazin-2-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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155847217) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-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]-pyrazin-2-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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.
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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IYJYGIZGGDBPBS-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H16N6O2.C2HF3O2/c22-14(11-8-16-4-5-17-11)20-9-12-13(10-20)23-7-6-21(12)15-18-2-1-3-19-15;3-2(4,5)1(6)7/h1-5,8,12-13H,6-7,9-10H2;(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]-pyrazin-2-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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 426.36 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).