2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine

C13H18N6O2 — CID 123718457

IUPAC2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine
SMILESNC(N)=Nc1ncccc1N1CCN2C(=O)COCC2C1
InChIInChI=1S/C13H18N6O2/c14-13(15)17-12-10(2-1-3-16-12)18-4-5-19-9(6-18)7-21-8-11(19)20/h1-3,9H,4-8H2,(H4,14,15,16,17)
InChIKeyYFMYEKSPPMFCIZ-UHFFFAOYSA-N
MW290.33 g/mol
LogP-0.97
Rot. Bonds2

About 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine

2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine (PubChem CID 123718457) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine.

Molecular Properties

Compound Name2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine
PubChem CID123718457
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine
SMILESNC(N)=Nc1ncccc1N1CCN2C(=O)COCC2C1
InChIInChI=1S/C13H18N6O2/c14-13(15)17-12-10(2-1-3-16-12)18-4-5-19-9(6-18)7-21-8-11(19)20/h1-3,9H,4-8H2,(H4,14,15,16,17)
InChIKeyYFMYEKSPPMFCIZ-UHFFFAOYSA-N
XLogP-0.97
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine?
The IUPAC name of 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine (CID 123718457) is 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine.
What is the SMILES notation for 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine?
The canonical SMILES for 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine is NC(N)=Nc1ncccc1N1CCN2C(=O)COCC2C1.
What is the InChIKey of 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine?
The InChIKey is YFMYEKSPPMFCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c14-13(15)17-12-10(2-1-3-16-12)18-4-5-19-9(6-18)7-21-8-11(19)20/h1-3,9H,4-8H2,(H4,14,15,16,17).
What are the key properties of 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine?
2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine has a molecular weight of 290.33 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-pyridinyl]guanidine is sourced from PubChem (CID 123718457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).