(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

C17H19F3N6O3 — CID 171693124

IUPAC(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
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1
InChIInChI=1S/C15H18N6O.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,7-8,11-13H,4-6,9-10H2;(H,6,7)/t12-,13+;/m0./s1
InChIKeyXAZIGCOJNMEDRC-JHEYCYPBSA-N
MW412.37 g/mol
LogP1.24
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171693124) has the molecular formula C17H19F3N6O3 and a molecular weight of 412.37 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;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;2,2,2-trifluoroacetic acid
PubChem CID171693124
Molecular FormulaC17H19F3N6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1
InChIInChI=1S/C15H18N6O.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,7-8,11-13H,4-6,9-10H2;(H,6,7)/t12-,13+;/m0./s1
InChIKeyXAZIGCOJNMEDRC-JHEYCYPBSA-N
XLogP1.24
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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
(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
(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-(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
(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
(7R,8aR)-2-pyrimidin-2-yl-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 125190087
(7R,8aR)-2-(5-methylpyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 134689518

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;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;2,2,2-trifluoroacetic acid (CID 171693124) is (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.
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;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;2,2,2-trifluoroacetic acid is 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;2,2,2-trifluoroacetic acid?
The InChIKey is XAZIGCOJNMEDRC-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H18N6O.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,7-8,11-13H,4-6,9-10H2;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 412.37 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).