[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol

C18H21F3N6O — CID 153331007

IUPAC[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol
SMILESC=N/C=C(/c1nccc(N2CCCCC2CO)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H21F3N6O/c1-22-10-14(26-9-7-23-15(11-26)18(19,20)21)17-24-6-5-16(25-17)27-8-3-2-4-13(27)12-28/h5-7,10-11,13,28H,1-4,8-9,12H2/b14-10-
InChIKeySSYWGDHQNHMURE-UVTDQMKNSA-N
MW394.40 g/mol
LogP2.62
Rot. Bonds5

About [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol

[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol (PubChem CID 153331007) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol
PubChem CID153331007
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol
SMILESC=N/C=C(/c1nccc(N2CCCCC2CO)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H21F3N6O/c1-22-10-14(26-9-7-23-15(11-26)18(19,20)21)17-24-6-5-16(25-17)27-8-3-2-4-13(27)12-28/h5-7,10-11,13,28H,1-4,8-9,12H2/b14-10-
InChIKeySSYWGDHQNHMURE-UVTDQMKNSA-N
XLogP2.62
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.62
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 [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol?
The IUPAC name of [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol (CID 153331007) is [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol is C=N/C=C(/c1nccc(N2CCCCC2CO)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol?
The InChIKey is SSYWGDHQNHMURE-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-22-10-14(26-9-7-23-15(11-26)18(19,20)21)17-24-6-5-16(25-17)27-8-3-2-4-13(27)12-28/h5-7,10-11,13,28H,1-4,8-9,12H2/b14-10-.
What are the key properties of [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol?
[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol has a molecular weight of 394.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 153331007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).