(3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H24F6N4O5 — CID 155840708

IUPAC(3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)nc1
InChIInChI=1S/C15H22N4O.2C2HF3O2/c1-4-16-15(17-5-1)19-10-12-8-18(9-13(12)11-19)14-2-6-20-7-3-14;2*3-2(4,5)1(6)7/h1,4-5,12-14H,2-3,6-11H2;2*(H,6,7)/t12-,13+;;
InChIKeyQJRSXUYESNYDKR-FQDOXHKTSA-N
MW502.41 g/mol
LogP2.29
Rot. Bonds2

About (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840708) has the molecular formula C19H24F6N4O5 and a molecular weight of 502.41 g/mol. Its IUPAC name is (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840708
Molecular FormulaC19H24F6N4O5
Molecular Weight502.41 g/mol
Exact Mass502.17
IUPAC Name(3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)nc1
InChIInChI=1S/C15H22N4O.2C2HF3O2/c1-4-16-15(17-5-1)19-10-12-8-18(9-13(12)11-19)14-2-6-20-7-3-14;2*3-2(4,5)1(6)7/h1,4-5,12-14H,2-3,6-11H2;2*(H,6,7)/t12-,13+;;
InChIKeyQJRSXUYESNYDKR-FQDOXHKTSA-N
XLogP2.29
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155840708) is (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)nc1.
What is the InChIKey of (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QJRSXUYESNYDKR-FQDOXHKTSA-N. The full InChI is InChI=1S/C15H22N4O.2C2HF3O2/c1-4-16-15(17-5-1)19-10-12-8-18(9-13(12)11-19)14-2-6-20-7-3-14;2*3-2(4,5)1(6)7/h1,4-5,12-14H,2-3,6-11H2;2*(H,6,7)/t12-,13+;;.
What are the key properties of (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.41 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(oxan-4-yl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).