2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C18H23F3N4O5 — CID 155843732

IUPAC2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2O1)N1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-15(20-6-1-2-7-22-20)9-13-8-12-10-19(11-14(12)23-13)16-17-4-3-5-18-16;3-2(4,5)1(6)7/h3-5,12-14H,1-2,6-11H2;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyRPXQYOBZHBOXDL-NPTJMSEESA-N
MW432.40 g/mol
LogP1.65
Rot. Bonds3

About 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155843732) has the molecular formula C18H23F3N4O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155843732
Molecular FormulaC18H23F3N4O5
Molecular Weight432.40 g/mol
Exact Mass432.16
IUPAC Name2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2O1)N1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-15(20-6-1-2-7-22-20)9-13-8-12-10-19(11-14(12)23-13)16-17-4-3-5-18-16;3-2(4,5)1(6)7/h3-5,12-14H,1-2,6-11H2;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyRPXQYOBZHBOXDL-NPTJMSEESA-N
XLogP1.65
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 97474860
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97476302
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97483270
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97486999
2-[(2S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 124787642
2-[(2S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124820110
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825301
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826980
2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155827012
[(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827361
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155828034
(8-Pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829222

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155843732) is 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(C[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2O1)N1CCCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RPXQYOBZHBOXDL-NPTJMSEESA-N. The full InChI is InChI=1S/C16H22N4O3.C2HF3O2/c21-15(20-6-1-2-7-22-20)9-13-8-12-10-19(11-14(12)23-13)16-17-4-3-5-18-16;3-2(4,5)1(6)7/h3-5,12-14H,1-2,6-11H2;(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).