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

C19H24IN7 — CID 111205443

IUPACN'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H23N7.HI/c1-2-21-18(24-15-17-6-4-16(14-20)5-7-17)25-10-12-26(13-11-25)19-22-8-3-9-23-19;/h3-9H,2,10-13,15H2,1H3,(H,21,24);1H
InChIKeyYDTWUGUCABRKNX-UHFFFAOYSA-N
MW477.35 g/mol
LogP2.25
Rot. Bonds4

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

N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205443) has the molecular formula C19H24IN7 and a molecular weight of 477.35 g/mol. Its IUPAC name is N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111205443
Molecular FormulaC19H24IN7
Molecular Weight477.35 g/mol
Exact Mass477.11
IUPAC NameN'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H23N7.HI/c1-2-21-18(24-15-17-6-4-16(14-20)5-7-17)25-10-12-26(13-11-25)19-22-8-3-9-23-19;/h3-9H,2,10-13,15H2,1H3,(H,21,24);1H
InChIKeyYDTWUGUCABRKNX-UHFFFAOYSA-N
XLogP2.25
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
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'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205453
N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207733
N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205393
N-ethyl-N'-[(4-morpholin-4-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206500
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205295
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242263
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205419
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205420
N-ethyl-N'-(furan-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205123

Frequently Asked Questions

What is the IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205443) is N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YDTWUGUCABRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7.HI/c1-2-21-18(24-15-17-6-4-16(14-20)5-7-17)25-10-12-26(13-11-25)19-22-8-3-9-23-19;/h3-9H,2,10-13,15H2,1H3,(H,21,24);1H.
What are the key properties of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 477.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).