[(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol

C13H17F3N4O2 — CID 164633560

IUPAC[(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol
SMILESOC[C@]12COCCN1CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)10-1-2-17-11(18-10)19-3-4-20-5-6-22-9-12(20,7-19)8-21/h1-2,21H,3-9H2/t12-/m1/s1
InChIKeySASGAUVEQLYXNT-GFCCVEGCSA-N
MW318.30 g/mol
LogP0.38
Rot. Bonds2

About [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol

[(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol (PubChem CID 164633560) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol.

Molecular Properties

Compound Name[(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol
PubChem CID164633560
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name[(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol
SMILESOC[C@]12COCCN1CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)10-1-2-17-11(18-10)19-3-4-20-5-6-22-9-12(20,7-19)8-21/h1-2,21H,3-9H2/t12-/m1/s1
InChIKeySASGAUVEQLYXNT-GFCCVEGCSA-N
XLogP0.38
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol?
The IUPAC name of [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol (CID 164633560) is [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol.
What is the SMILES notation for [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol?
The canonical SMILES for [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol is OC[C@]12COCCN1CCN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol?
The InChIKey is SASGAUVEQLYXNT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c14-13(15,16)10-1-2-17-11(18-10)19-3-4-20-5-6-22-9-12(20,7-19)8-21/h1-2,21H,3-9H2/t12-/m1/s1.
What are the key properties of [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol?
[(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol has a molecular weight of 318.30 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol is sourced from PubChem (CID 164633560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).