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

C18H22F2N6O — CID 139358337

IUPAC[1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESC=N/C=C(/c1nccc(N2CCCC(CO)C2)n1)N1C=C(C(F)F)N=CC1
InChIInChI=1S/C18H22F2N6O/c1-21-9-15(25-8-6-22-14(11-25)17(19)20)18-23-5-4-16(24-18)26-7-2-3-13(10-26)12-27/h4-6,9,11,13,17,27H,1-3,7-8,10,12H2/b15-9-
InChIKeyLWEXZQWGKPGQLU-DHDCSXOGSA-N
MW376.41 g/mol
LogP2.18
Rot. Bonds6

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

[1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 139358337) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is [1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID139358337
Molecular FormulaC18H22F2N6O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name[1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESC=N/C=C(/c1nccc(N2CCCC(CO)C2)n1)N1C=C(C(F)F)N=CC1
InChIInChI=1S/C18H22F2N6O/c1-21-9-15(25-8-6-22-14(11-25)17(19)20)18-23-5-4-16(24-18)26-7-2-3-13(10-26)12-27/h4-6,9,11,13,17,27H,1-3,7-8,10,12H2/b15-9-
InChIKeyLWEXZQWGKPGQLU-DHDCSXOGSA-N
XLogP2.18
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.18
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)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 139358337) is [1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol is C=N/C=C(/c1nccc(N2CCCC(CO)C2)n1)N1C=C(C(F)F)N=CC1.
What is the InChIKey of [1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is LWEXZQWGKPGQLU-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H22F2N6O/c1-21-9-15(25-8-6-22-14(11-25)17(19)20)18-23-5-4-16(24-18)26-7-2-3-13(10-26)12-27/h4-6,9,11,13,17,27H,1-3,7-8,10,12H2/b15-9-.
What are the key properties of [1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 376.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 139358337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).