2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol

C20H25F3N6O — CID 139358700

IUPAC2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol
SMILESC=N/C=C(/c1nccc(N2CCCC(CCO)C2)n1)N1C=C(CC(F)(F)F)N=CC1
InChIInChI=1S/C20H25F3N6O/c1-24-12-17(28-9-7-25-16(14-28)11-20(21,22)23)19-26-6-4-18(27-19)29-8-2-3-15(13-29)5-10-30/h4,6-7,12,14-15,30H,1-3,5,8-11,13H2/b17-12-
InChIKeyLAYNSZXRCUQUTL-ATVHPVEESA-N
MW422.46 g/mol
LogP3.25
Rot. Bonds7

About 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol

2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol (PubChem CID 139358700) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol
PubChem CID139358700
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol
SMILESC=N/C=C(/c1nccc(N2CCCC(CCO)C2)n1)N1C=C(CC(F)(F)F)N=CC1
InChIInChI=1S/C20H25F3N6O/c1-24-12-17(28-9-7-25-16(14-28)11-20(21,22)23)19-26-6-4-18(27-19)29-8-2-3-15(13-29)5-10-30/h4,6-7,12,14-15,30H,1-3,5,8-11,13H2/b17-12-
InChIKeyLAYNSZXRCUQUTL-ATVHPVEESA-N
XLogP3.25
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
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 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol?
The IUPAC name of 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol (CID 139358700) is 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol is C=N/C=C(/c1nccc(N2CCCC(CCO)C2)n1)N1C=C(CC(F)(F)F)N=CC1.
What is the InChIKey of 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol?
The InChIKey is LAYNSZXRCUQUTL-ATVHPVEESA-N. The full InChI is InChI=1S/C20H25F3N6O/c1-24-12-17(28-9-7-25-16(14-28)11-20(21,22)23)19-26-6-4-18(27-19)29-8-2-3-15(13-29)5-10-30/h4,6-7,12,14-15,30H,1-3,5,8-11,13H2/b17-12-.
What are the key properties of 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol?
2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol has a molecular weight of 422.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol is sourced from PubChem (CID 139358700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).