N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine

C19H22F3N7O — CID 139359769

IUPACN-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CCN3CCOCC3C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C19H22F3N7O/c1-23-10-15(28-5-4-24-16(12-28)19(20,21)22)18-25-3-2-17(26-18)29-7-6-27-8-9-30-13-14(27)11-29/h2-4,10,12,14H,1,5-9,11,13H2/b15-10-
InChIKeyWTISXAOUBVUACL-GDNBJRDFSA-N
MW421.43 g/mol
LogP1.79
Rot. Bonds4

About N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine

N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (PubChem CID 139359769) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
PubChem CID139359769
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC NameN-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CCN3CCOCC3C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C19H22F3N7O/c1-23-10-15(28-5-4-24-16(12-28)19(20,21)22)18-25-3-2-17(26-18)29-7-6-27-8-9-30-13-14(27)11-29/h2-4,10,12,14H,1,5-9,11,13H2/b15-10-
InChIKeyWTISXAOUBVUACL-GDNBJRDFSA-N
XLogP1.79
TPSA69.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (CID 139359769) is N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is C=N/C=C(/c1nccc(N2CCN3CCOCC3C2)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The InChIKey is WTISXAOUBVUACL-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-23-10-15(28-5-4-24-16(12-28)19(20,21)22)18-25-3-2-17(26-18)29-7-6-27-8-9-30-13-14(27)11-29/h2-4,10,12,14H,1,5-9,11,13H2/b15-10-.
What are the key properties of N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine has a molecular weight of 421.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is sourced from PubChem (CID 139359769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).