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

C20H26F6N4O5 — CID 155824921

IUPAC(3aR,6aS)-2-(oxan-4-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(CC4CCOCC4)C[C@H]3C2)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-4-17-16(18-5-1)20-11-14-9-19(10-15(14)12-20)8-13-2-6-21-7-3-13;2*3-2(4,5)1(6)7/h1,4-5,13-15H,2-3,6-12H2;2*(H,6,7)/t14-,15+;;
InChIKeyGVMZJNYSMHCXBR-JSXJMZBESA-N
MW516.44 g/mol
LogP2.54
Rot. Bonds3

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

(3aR,6aS)-2-(oxan-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824921) has the molecular formula C20H26F6N4O5 and a molecular weight of 516.44 g/mol. Its IUPAC name is (3aR,6aS)-2-(oxan-4-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(3aR,6aS)-2-(oxan-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824921
Molecular FormulaC20H26F6N4O5
Molecular Weight516.44 g/mol
Exact Mass516.18
IUPAC Name(3aR,6aS)-2-(oxan-4-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(CC4CCOCC4)C[C@H]3C2)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-4-17-16(18-5-1)20-11-14-9-19(10-15(14)12-20)8-13-2-6-21-7-3-13;2*3-2(4,5)1(6)7/h1,4-5,13-15H,2-3,6-12H2;2*(H,6,7)/t14-,15+;;
InChIKeyGVMZJNYSMHCXBR-JSXJMZBESA-N
XLogP2.54
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-2-(oxan-4-ylmethyl)-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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Related Compounds

2-(Oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745287
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
9-(Oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746893
8-(Cyclopentylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746895
8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
(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
(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,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823917

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(oxan-4-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 (3aR,6aS)-2-(oxan-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155824921) is (3aR,6aS)-2-(oxan-4-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 (3aR,6aS)-2-(oxan-4-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 (3aR,6aS)-2-(oxan-4-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(CC4CCOCC4)C[C@H]3C2)nc1.
What is the InChIKey of (3aR,6aS)-2-(oxan-4-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 GVMZJNYSMHCXBR-JSXJMZBESA-N. The full InChI is InChI=1S/C16H24N4O.2C2HF3O2/c1-4-17-16(18-5-1)20-11-14-9-19(10-15(14)12-20)8-13-2-6-21-7-3-13;2*3-2(4,5)1(6)7/h1,4-5,13-15H,2-3,6-12H2;2*(H,6,7)/t14-,15+;;.
What are the key properties of (3aR,6aS)-2-(oxan-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-2-(oxan-4-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 516.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(oxan-4-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 155824921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).