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

C17H21N5O — CID 97458435

IUPAC(7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)nc1
InChIInChI=1S/C17H21N5O/c1-2-5-18-14(4-1)13-23-16-10-15-11-22(9-8-21(15)12-16)17-19-6-3-7-20-17/h1-7,15-16H,8-13H2/t15-,16+/m0/s1
InChIKeyQAQXJSMKFSLVHY-JKSUJKDBSA-N
MW311.39 g/mol
LogP1.35
Rot. Bonds4

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

(7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97458435) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97458435
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)nc1
InChIInChI=1S/C17H21N5O/c1-2-5-18-14(4-1)13-23-16-10-15-11-22(9-8-21(15)12-16)17-19-6-3-7-20-17/h1-7,15-16H,8-13H2/t15-,16+/m0/s1
InChIKeyQAQXJSMKFSLVHY-JKSUJKDBSA-N
XLogP1.35
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-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)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97458435) is (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)nc1.
What is the InChIKey of (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is QAQXJSMKFSLVHY-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-5-18-14(4-1)13-23-16-10-15-11-22(9-8-21(15)12-16)17-19-6-3-7-20-17/h1-7,15-16H,8-13H2/t15-,16+/m0/s1.
What are the key properties of (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 311.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97458435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).