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

C18H18F3N5O4 — CID 171697002

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C16H17N5O2.C2HF3O2/c22-15(12-4-1-2-5-17-12)20-10-13-14(11-20)23-9-8-21(13)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h1-7,13-14H,8-11H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyFQOHMBVHEUVWKX-DFQHDRSWSA-N
MW425.37 g/mol
LogP1.23
Rot. Bonds2

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-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]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171697002) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 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]-pyridin-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]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171697002
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C16H17N5O2.C2HF3O2/c22-15(12-4-1-2-5-17-12)20-10-13-14(11-20)23-9-8-21(13)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h1-7,13-14H,8-11H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyFQOHMBVHEUVWKX-DFQHDRSWSA-N
XLogP1.23
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 97377509
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
(4aR,7aS)-6-[(5-methylthiophen-2-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 171695865
[(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone
CID 155878304
(4aR,7aS)-6-[(5-methyl-1H-imidazol-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 127022981
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 131657820
(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878310
pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843116
N-[[(3R,3aS,6aS)-5-(pyridine-2-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155845110
[(4aS,7aS)-4-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,3-oxazol-5-yl)methanone
CID 155877289
[(4aS,7aS)-4-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 155877284
(4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155839398

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]-pyridin-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]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 171697002) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-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]-pyridin-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]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)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]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FQOHMBVHEUVWKX-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H17N5O2.C2HF3O2/c22-15(12-4-1-2-5-17-12)20-10-13-14(11-20)23-9-8-21(13)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h1-7,13-14H,8-11H2;(H,6,7)/t13-,14+;/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]-pyridin-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]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 425.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).