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

C19H22IN7O2 — CID 119119813

IUPACN'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21N7O2.HI/c20-18(24-10-12-25(13-11-24)19-22-6-3-7-23-19)21-8-9-26-16(27)14-4-1-2-5-15(14)17(26)28;/h1-7H,8-13H2,(H2,20,21);1H
InChIKeyPMOASJZZDGOYLQ-UHFFFAOYSA-N
MW507.34 g/mol
LogP0.83
Rot. Bonds4

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

N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119119813) has the molecular formula C19H22IN7O2 and a molecular weight of 507.34 g/mol. Its IUPAC name is N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119119813
Molecular FormulaC19H22IN7O2
Molecular Weight507.34 g/mol
Exact Mass507.09
IUPAC NameN'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21N7O2.HI/c20-18(24-10-12-25(13-11-24)19-22-6-3-7-23-19)21-8-9-26-16(27)14-4-1-2-5-15(14)17(26)28;/h1-7H,8-13H2,(H2,20,21);1H
InChIKeyPMOASJZZDGOYLQ-UHFFFAOYSA-N
XLogP0.83
TPSA108.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 50.83
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 119118104
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550
N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164664
N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111062149
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397
N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122082011
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-phenyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 62362264
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119119813) is N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PMOASJZZDGOYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2.HI/c20-18(24-10-12-25(13-11-24)19-22-6-3-7-23-19)21-8-9-26-16(27)14-4-1-2-5-15(14)17(26)28;/h1-7H,8-13H2,(H2,20,21);1H.
What are the key properties of N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119119813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).