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

C20H23F3N4O3 — CID 171692852

IUPAC(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-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.c1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIInChI=1S/C18H22N4O.C2HF3O2/c1-2-5-15(6-3-1)14-23-17-11-16-12-22(10-9-21(16)13-17)18-19-7-4-8-20-18;3-2(4,5)1(6)7/h1-8,16-17H,9-14H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyBCFUVEORQRULMV-MCJVGQIASA-N
MW424.42 g/mol
LogP2.59
Rot. Bonds4

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

(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 171692852) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID171692852
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-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.c1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIInChI=1S/C18H22N4O.C2HF3O2/c1-2-5-15(6-3-1)14-23-17-11-16-12-22(10-9-21(16)13-17)18-19-7-4-8-20-18;3-2(4,5)1(6)7/h1-8,16-17H,9-14H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyBCFUVEORQRULMV-MCJVGQIASA-N
XLogP2.59
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155861808
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127022875
[(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826847
2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 20682336
(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 127023010
2-[(5-methylfuran-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155845669
2-(4-phenylmethoxypiperidin-1-yl)pyrimidine
CID 95811444
2-(furan-3-ylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171696824
(7R,8aS)-7-(4-methylphenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 98777110
(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 71194912
2-(cyclopropylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155835260
2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155863990

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 171692852) is (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-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)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-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.c1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)cc1.
What is the InChIKey of (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is BCFUVEORQRULMV-MCJVGQIASA-N. The full InChI is InChI=1S/C18H22N4O.C2HF3O2/c1-2-5-15(6-3-1)14-23-17-11-16-12-22(10-9-21(16)13-17)18-19-7-4-8-20-18;3-2(4,5)1(6)7/h1-8,16-17H,9-14H2;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 424.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).