N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine

C20H23F3N6O — CID 139359073

IUPACN-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CCC(C3CCOC3)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C20H23F3N6O/c1-24-10-16(28-8-6-25-17(12-28)20(21,22)23)19-26-5-2-18(27-19)29-7-3-14(11-29)15-4-9-30-13-15/h2,5-6,10,12,14-15H,1,3-4,7-9,11,13H2/b16-10-
InChIKeyUBMLLMCGTKKSRS-YBEGLDIGSA-N
MW420.44 g/mol
LogP3.13
Rot. Bonds5

About N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine

N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (PubChem CID 139359073) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
PubChem CID139359073
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC NameN-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CCC(C3CCOC3)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C20H23F3N6O/c1-24-10-16(28-8-6-25-17(12-28)20(21,22)23)19-26-5-2-18(27-19)29-7-3-14(11-29)15-4-9-30-13-15/h2,5-6,10,12,14-15H,1,3-4,7-9,11,13H2/b16-10-
InChIKeyUBMLLMCGTKKSRS-YBEGLDIGSA-N
XLogP3.13
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (CID 139359073) is N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is C=N/C=C(/c1nccc(N2CCC(C3CCOC3)C2)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The InChIKey is UBMLLMCGTKKSRS-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-24-10-16(28-8-6-25-17(12-28)20(21,22)23)19-26-5-2-18(27-19)29-7-3-14(11-29)15-4-9-30-13-15/h2,5-6,10,12,14-15H,1,3-4,7-9,11,13H2/b16-10-.
What are the key properties of N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine has a molecular weight of 420.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[4-[3-(oxolan-3-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is sourced from PubChem (CID 139359073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).