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

C18H23F3N4O5 — CID 155829701

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-15(12-2-7-22-8-3-12)19-10-13-14(11-19)23-9-6-20(13)16-17-4-1-5-18-16;3-2(4,5)1(6)7/h1,4-5,12-14H,2-3,6-11H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyFFLWFOAPTJWVRH-DFQHDRSWSA-N
MW432.40 g/mol
LogP0.95
Rot. Bonds2

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone;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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155829701) has the molecular formula C18H23F3N4O5 and a molecular weight of 432.40 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]-(oxan-4-yl)methanone;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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155829701
Molecular FormulaC18H23F3N4O5
Molecular Weight432.40 g/mol
Exact Mass432.16
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-15(12-2-7-22-8-3-12)19-10-13-14(11-19)23-9-6-20(13)16-17-4-1-5-18-16;3-2(4,5)1(6)7/h1,4-5,12-14H,2-3,6-11H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyFFLWFOAPTJWVRH-DFQHDRSWSA-N
XLogP0.95
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 50.95
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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377537
2-(Dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118745071
Oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745075
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
(4aR,7aS)-6-(cyclopropylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021824
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023357
[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
CID 127023886
[(2S)-oxolan-2-yl]-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823506
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824099

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]-(oxan-4-yl)methanone;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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155829701) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone;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]-(oxan-4-yl)methanone;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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCOCC1)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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FFLWFOAPTJWVRH-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H22N4O3.C2HF3O2/c21-15(12-2-7-22-8-3-12)19-10-13-14(11-19)23-9-6-20(13)16-17-4-1-5-18-16;3-2(4,5)1(6)7/h1,4-5,12-14H,2-3,6-11H2;(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]-(oxan-4-yl)methanone;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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 0.95, 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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).