[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol

C18H21F3N6O — CID 153330772

IUPAC[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESC=N/C=C(/c1nccc(N2CCCC(CO)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H21F3N6O/c1-22-9-14(26-8-6-23-15(11-26)18(19,20)21)17-24-5-4-16(25-17)27-7-2-3-13(10-27)12-28/h4-6,9,11,13,28H,1-3,7-8,10,12H2/b14-9-
InChIKeyDJHNXKXLBGOSKZ-ZROIWOOFSA-N
MW394.40 g/mol
LogP2.47
Rot. Bonds5

About [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol

[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 153330772) 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-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID153330772
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-3-yl]methanol
SMILESC=N/C=C(/c1nccc(N2CCCC(CO)C2)n1)N1C=C(C(F)(F)F)N=CC1
InChIInChI=1S/C18H21F3N6O/c1-22-9-14(26-8-6-23-15(11-26)18(19,20)21)17-24-5-4-16(25-17)27-7-2-3-13(10-27)12-28/h4-6,9,11,13,28H,1-3,7-8,10,12H2/b14-9-
InChIKeyDJHNXKXLBGOSKZ-ZROIWOOFSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-2-[4-(3-imidazol-1-ylpiperidin-1-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
CID 139358660
[1-[2-(2-aminoethylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 66903855
2-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 103761496
[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
CID 67949840
[(3S)-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 33370711
[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 106767232
ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 138014234
2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 113378557
[1-[4-(hydroxymethyl)quinolin-2-yl]piperidin-3-yl]methanol
CID 61252810
[1-[5-(hydroxymethyl)pyrazin-2-yl]piperidin-3-yl]methanol
CID 107372633
[1-(2-aminoquinazolin-4-yl)piperidin-3-yl]methanol
CID 80792862
2-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43403358

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-3-yl]methanol?
The IUPAC name of [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 153330772) is [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-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-3-yl]methanol?
The canonical SMILES for [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol is C=N/C=C(/c1nccc(N2CCCC(CO)C2)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-3-yl]methanol?
The InChIKey is DJHNXKXLBGOSKZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-22-9-14(26-8-6-23-15(11-26)18(19,20)21)17-24-5-4-16(25-17)27-7-2-3-13(10-27)12-28/h4-6,9,11,13,28H,1-3,7-8,10,12H2/b14-9-.
What are the key properties of [1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 394.40 g/mol, XLogP of 2.47, 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-3-yl]methanol is sourced from PubChem (CID 153330772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).