N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C19H34IN7S — CID 109489884

IUPACN-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H33N7S.HI/c1-4-20-17(26-14-15-27-19(2,3)16-26)23-8-9-24-10-12-25(13-11-24)18-21-6-5-7-22-18;/h5-7H,4,8-16H2,1-3H3,(H,20,23);1H
InChIKeyOPKXRZFLDFLVRE-UHFFFAOYSA-N
MW519.50 g/mol
LogP2.01
Rot. Bonds5

About N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489884) has the molecular formula C19H34IN7S and a molecular weight of 519.50 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489884
Molecular FormulaC19H34IN7S
Molecular Weight519.50 g/mol
Exact Mass519.16
IUPAC NameN-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H33N7S.HI/c1-4-20-17(26-14-15-27-19(2,3)16-26)23-8-9-24-10-12-25(13-11-24)18-21-6-5-7-22-18;/h5-7H,4,8-16H2,1-3H3,(H,20,23);1H
InChIKeyOPKXRZFLDFLVRE-UHFFFAOYSA-N
XLogP2.01
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489868
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489562
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489563
N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144719
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489184
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-3-phenyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111723605
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109489185
N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111144703
N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109489805
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109489884) is N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is OPKXRZFLDFLVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7S.HI/c1-4-20-17(26-14-15-27-19(2,3)16-26)23-8-9-24-10-12-25(13-11-24)18-21-6-5-7-22-18;/h5-7H,4,8-16H2,1-3H3,(H,20,23);1H.
What are the key properties of N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 519.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).