oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid

C18H23F3N4O4 — CID 155831826

IUPACoxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1CC2CN(c3ncccn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-15(12-2-6-22-7-3-12)19-8-13-10-20(11-14(13)9-19)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)
InChIKeyATFOUTISMACJBC-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.43
Rot. Bonds2

About oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid

oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155831826) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155831826
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Nameoxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1CC2CN(c3ncccn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-15(12-2-6-22-7-3-12)19-8-13-10-20(11-14(13)9-19)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)
InChIKeyATFOUTISMACJBC-UHFFFAOYSA-N
XLogP1.43
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
(3aR,6aS)-2-pyrimidin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022063
(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022925
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023433
(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023584
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023822
[2-(tetrahydro-2H-pyran-4-ylcarbonyl)-5-[4-(trifluoromethyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol
CID 138380687
1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
CID 154851043
1-[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824430

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 155831826) is oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCOCC1)N1CC2CN(c3ncccn3)CC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ATFOUTISMACJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c21-15(12-2-6-22-7-3-12)19-8-13-10-20(11-14(13)9-19)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).
What are the key properties of oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid?
oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).