N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride

C17H21Cl2N5OS — CID 118378173

IUPACN-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride
SMILESCSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCNCC2)n1.Cl
InChIInChI=1S/C17H20ClN5OS.ClH/c1-11(23-24-13-5-8-20-15(18)9-13)14-10-21-17(25-2)22-16(14)12-3-6-19-7-4-12;/h5,8-10,12,19H,3-4,6-7H2,1-2H3;1H
InChIKeyFXUBIEGTIHINGL-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.94
Rot. Bonds5

About N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride

N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride (PubChem CID 118378173) has the molecular formula C17H21Cl2N5OS and a molecular weight of 414.36 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride
PubChem CID118378173
Molecular FormulaC17H21Cl2N5OS
Molecular Weight414.36 g/mol
Exact Mass413.08
IUPAC NameN-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride
SMILESCSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCNCC2)n1.Cl
InChIInChI=1S/C17H20ClN5OS.ClH/c1-11(23-24-13-5-8-20-15(18)9-13)14-10-21-17(25-2)22-16(14)12-3-6-19-7-4-12;/h5,8-10,12,19H,3-4,6-7H2,1-2H3;1H
InChIKeyFXUBIEGTIHINGL-UHFFFAOYSA-N
XLogP3.94
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride?
The IUPAC name of N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride (CID 118378173) is N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride is CSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCNCC2)n1.Cl.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride?
The InChIKey is FXUBIEGTIHINGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5OS.ClH/c1-11(23-24-13-5-8-20-15(18)9-13)14-10-21-17(25-2)22-16(14)12-3-6-19-7-4-12;/h5,8-10,12,19H,3-4,6-7H2,1-2H3;1H.
What are the key properties of N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride?
N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride has a molecular weight of 414.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)oxy]-1-(2-methylsulfanyl-4-piperidin-4-ylpyrimidin-5-yl)ethanimine;hydrochloride is sourced from PubChem (CID 118378173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).