N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine

C18H22F2N6 — CID 139359082

IUPACN-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CCCC(C)C2)n1)N1C=C(C(F)F)N=CC1
InChIInChI=1S/C18H22F2N6/c1-13-4-3-8-26(11-13)16-5-6-23-18(24-16)15(10-21-2)25-9-7-22-14(12-25)17(19)20/h5-7,10,12-13,17H,2-4,8-9,11H2,1H3/b15-10-
InChIKeyNCXUOHPNTUIRJL-GDNBJRDFSA-N
MW360.41 g/mol
LogP3.20
Rot. Bonds5

About N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine

N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine (PubChem CID 139359082) has the molecular formula C18H22F2N6 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine
PubChem CID139359082
Molecular FormulaC18H22F2N6
Molecular Weight360.41 g/mol
Exact Mass360.19
IUPAC NameN-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(N2CCCC(C)C2)n1)N1C=C(C(F)F)N=CC1
InChIInChI=1S/C18H22F2N6/c1-13-4-3-8-26(11-13)16-5-6-23-18(24-16)15(10-21-2)25-9-7-22-14(12-25)17(19)20/h5-7,10,12-13,17H,2-4,8-9,11H2,1H3/b15-10-
InChIKeyNCXUOHPNTUIRJL-GDNBJRDFSA-N
XLogP3.20
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 162669973
2-[4-(4-Methylcyclohexyl)piperazin-1-yl]pyrimidine
CID 784284
2-[4-(3-Methylcyclopentyl)piperazin-1-yl]pyrimidine
CID 2845194
N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidin-2-amine
CID 71978664
2-N,2-N,4-N-trimethyl-4-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 75421951
2-(4-Pentylpiperazin-1-yl)pyrimidine
CID 387857
2-Cyclopropyl-4-(4-propan-2-ylpiperazin-1-yl)pyrimidine
CID 126855055
2-[4-(Difluoromethyl)piperidin-1-yl]pyrimidine
CID 126768331
2-[4-(4-Ethylcyclohexyl)piperazin-1-yl]pyrimidine
CID 5143216
2-(4-Pentylpiperazin-1-yl)pyrimidine;hydrochloride
CID 387856
2-(4,4-difluoropiperidin-1-yl)-N-ethylpyrimidin-4-amine
CID 50959945
N-{[1-(2-Methoxyethyl)piperidin-4-YL]methyl}-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 72856404

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine (CID 139359082) is N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine is C=N/C=C(/c1nccc(N2CCCC(C)C2)n1)N1C=C(C(F)F)N=CC1.
What is the InChIKey of N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine?
The InChIKey is NCXUOHPNTUIRJL-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H22F2N6/c1-13-4-3-8-26(11-13)16-5-6-23-18(24-16)15(10-21-2)25-9-7-22-14(12-25)17(19)20/h5-7,10,12-13,17H,2-4,8-9,11H2,1H3/b15-10-.
What are the key properties of N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine?
N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine has a molecular weight of 360.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]ethenyl]methanimine is sourced from PubChem (CID 139359082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).