(7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C18H23N5O — CID 97458436

IUPAC(7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1cnc(N2CCN3C[C@H](OCc4ccccn4)C[C@H]3C2)nc1
InChIInChI=1S/C18H23N5O/c1-14-9-20-18(21-10-14)23-7-6-22-12-17(8-16(22)11-23)24-13-15-4-2-3-5-19-15/h2-5,9-10,16-17H,6-8,11-13H2,1H3/t16-,17+/m0/s1
InChIKeyCJWMCAPMVGVRSQ-DLBZAZTESA-N
MW325.42 g/mol
LogP1.66
Rot. Bonds4

About (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97458436) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97458436
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1cnc(N2CCN3C[C@H](OCc4ccccn4)C[C@H]3C2)nc1
InChIInChI=1S/C18H23N5O/c1-14-9-20-18(21-10-14)23-7-6-22-12-17(8-16(22)11-23)24-13-15-4-2-3-5-19-15/h2-5,9-10,16-17H,6-8,11-13H2,1H3/t16-,17+/m0/s1
InChIKeyCJWMCAPMVGVRSQ-DLBZAZTESA-N
XLogP1.66
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97458436) is (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cc1cnc(N2CCN3C[C@H](OCc4ccccn4)C[C@H]3C2)nc1.
What is the InChIKey of (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is CJWMCAPMVGVRSQ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-9-20-18(21-10-14)23-7-6-22-12-17(8-16(22)11-23)24-13-15-4-2-3-5-19-15/h2-5,9-10,16-17H,6-8,11-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 325.42 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97458436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).