(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C18H22N4O — CID 71194912

IUPAC(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESc1ccc(O[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIInChI=1S/C18H22N4O/c1-2-5-16(6-3-1)23-17-8-7-15-13-22(12-11-21(15)14-17)18-19-9-4-10-20-18/h1-6,9-10,15,17H,7-8,11-14H2/t15-,17+/m0/s1
InChIKeyHLJFCZMEGHTDNE-DOTOQJQBSA-N
MW310.40 g/mol
LogP2.21
Rot. Bonds3

About (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 71194912) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID71194912
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESc1ccc(O[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIInChI=1S/C18H22N4O/c1-2-5-16(6-3-1)23-17-8-7-15-13-22(12-11-21(15)14-17)18-19-9-4-10-20-18/h1-6,9-10,15,17H,7-8,11-14H2/t15-,17+/m0/s1
InChIKeyHLJFCZMEGHTDNE-DOTOQJQBSA-N
XLogP2.21
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 71194912) is (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is c1ccc(O[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1.
What is the InChIKey of (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is HLJFCZMEGHTDNE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-5-16(6-3-1)23-17-8-7-15-13-22(12-11-21(15)14-17)18-19-9-4-10-20-18/h1-6,9-10,15,17H,7-8,11-14H2/t15-,17+/m0/s1.
What are the key properties of (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 310.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 71194912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).