(7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C19H20F6N6O5 — CID 127022846

IUPAC(7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1
InChIInChI=1S/C15H18N6O.2C2HF3O2/c1-2-18-15(19-3-1)21-5-4-20-10-13(6-12(20)9-21)22-14-7-16-11-17-8-14;2*3-2(4,5)1(6)7/h1-3,7-8,11-13H,4-6,9-10H2;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyIRXMTYHQXSTVBC-CQSOCPNPSA-N
MW526.39 g/mol
LogP1.88
Rot. Bonds3

About (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022846) has the molecular formula C19H20F6N6O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022846
Molecular FormulaC19H20F6N6O5
Molecular Weight526.39 g/mol
Exact Mass526.14
IUPAC Name(7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1
InChIInChI=1S/C15H18N6O.2C2HF3O2/c1-2-18-15(19-3-1)21-5-4-20-10-13(6-12(20)9-21)22-14-7-16-11-17-8-14;2*3-2(4,5)1(6)7/h1-3,7-8,11-13H,4-6,9-10H2;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyIRXMTYHQXSTVBC-CQSOCPNPSA-N
XLogP1.88
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

(7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458388
(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 98777098
(7R,8aR)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 125182102
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 127021334
(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 127022680
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
2-(cyclopropylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155841736
(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155859358
2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171686034
(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692442
(7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171693124
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171694045

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 127022846) is (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1.
What is the InChIKey of (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IRXMTYHQXSTVBC-CQSOCPNPSA-N. The full InChI is InChI=1S/C15H18N6O.2C2HF3O2/c1-2-18-15(19-3-1)21-5-4-20-10-13(6-12(20)9-21)22-14-7-16-11-17-8-14;2*3-2(4,5)1(6)7/h1-3,7-8,11-13H,4-6,9-10H2;2*(H,6,7)/t12-,13+;;/m0../s1.
What are the key properties of (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
(7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).