N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C19H29IN8 — CID 111205477

IUPACN'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H28N8.HI/c1-4-20-18(24-15-16-7-5-8-21-17(16)25(2)3)26-11-13-27(14-12-26)19-22-9-6-10-23-19;/h5-10H,4,11-15H2,1-3H3,(H,20,24);1H
InChIKeyUDXNOCGTHNROMM-UHFFFAOYSA-N
MW496.40 g/mol
LogP1.84
Rot. Bonds5

About N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205477) has the molecular formula C19H29IN8 and a molecular weight of 496.40 g/mol. Its IUPAC name is N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111205477
Molecular FormulaC19H29IN8
Molecular Weight496.40 g/mol
Exact Mass496.16
IUPAC NameN'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H28N8.HI/c1-4-20-18(24-15-16-7-5-8-21-17(16)25(2)3)26-11-13-27(14-12-26)19-22-9-6-10-23-19;/h5-10H,4,11-15H2,1-3H3,(H,20,24);1H
InChIKeyUDXNOCGTHNROMM-UHFFFAOYSA-N
XLogP1.84
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 51.84
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-N'-(naphthalen-1-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207780
N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145099
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206824
N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206054
N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207733
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205820
N-ethyl-N'-(furan-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205123
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960
N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119156813
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205477) is N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccnc1N(C)C)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is UDXNOCGTHNROMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8.HI/c1-4-20-18(24-15-16-7-5-8-21-17(16)25(2)3)26-11-13-27(14-12-26)19-22-9-6-10-23-19;/h5-10H,4,11-15H2,1-3H3,(H,20,24);1H.
What are the key properties of N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).