(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)

C19H24F6N4O5 — CID 127023584

IUPAC(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CN(CC4CCOC4)C[C@H]3C2)nc1
InChIInChI=1S/C15H22N4O.2C2HF3O2/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12;2*3-2(4,5)1(6)7/h1,3-4,12-14H,2,5-11H2;2*(H,6,7)/t12?,13-,14+;;
InChIKeyDSOWTOMZLXKXSF-LCAGCARQSA-N
MW502.41 g/mol
LogP2.15
Rot. Bonds3

About (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)

(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) (PubChem CID 127023584) has the molecular formula C19H24F6N4O5 and a molecular weight of 502.41 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID127023584
Molecular FormulaC19H24F6N4O5
Molecular Weight502.41 g/mol
Exact Mass502.17
IUPAC Name(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CN(CC4CCOC4)C[C@H]3C2)nc1
InChIInChI=1S/C15H22N4O.2C2HF3O2/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12;2*3-2(4,5)1(6)7/h1,3-4,12-14H,2,5-11H2;2*(H,6,7)/t12?,13-,14+;;
InChIKeyDSOWTOMZLXKXSF-LCAGCARQSA-N
XLogP2.15
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CN(CC4CCOC4)C[C@H]3C2)nc1.
What is the InChIKey of (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)?
The InChIKey is DSOWTOMZLXKXSF-LCAGCARQSA-N. The full InChI is InChI=1S/C15H22N4O.2C2HF3O2/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12;2*3-2(4,5)1(6)7/h1,3-4,12-14H,2,5-11H2;2*(H,6,7)/t12?,13-,14+;;.
What are the key properties of (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)?
(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) has a molecular weight of 502.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 127023584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).