N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H28IN7O — CID 119130657

IUPACN-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1C(=O)Nc2ccccc21)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H27N7O.HI/c1-2-22-20(27-12-14-28(15-13-27)21-23-9-5-10-24-21)25-11-8-17-16-6-3-4-7-18(16)26-19(17)29;/h3-7,9-10,17H,2,8,11-15H2,1H3,(H,22,25)(H,26,29);1H
InChIKeyXCRGHVIBISDCGY-UHFFFAOYSA-N
MW521.41 g/mol
LogP2.31
Rot. Bonds5

About N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119130657) has the molecular formula C21H28IN7O and a molecular weight of 521.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119130657
Molecular FormulaC21H28IN7O
Molecular Weight521.41 g/mol
Exact Mass521.14
IUPAC NameN-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1C(=O)Nc2ccccc21)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H27N7O.HI/c1-2-22-20(27-12-14-28(15-13-27)21-23-9-5-10-24-21)25-11-8-17-16-6-3-4-7-18(16)26-19(17)29;/h3-7,9-10,17H,2,8,11-15H2,1H3,(H,22,25)(H,26,29);1H
InChIKeyXCRGHVIBISDCGY-UHFFFAOYSA-N
XLogP2.31
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130901
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207259
N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119160110
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206042
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111207981
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-(naphthalen-1-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207780
N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207699
N-ethyl-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111206619

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119130657) is N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC1C(=O)Nc2ccccc21)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is XCRGHVIBISDCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.HI/c1-2-22-20(27-12-14-28(15-13-27)21-23-9-5-10-24-21)25-11-8-17-16-6-3-4-7-18(16)26-19(17)29;/h3-7,9-10,17H,2,8,11-15H2,1H3,(H,22,25)(H,26,29);1H.
What are the key properties of N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119130657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).