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

C23H26IN7O2 — CID 111206149

IUPACN'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(CN/C(=N\Cc2ccccc2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H25N7O2.HI/c31-30(32)21-9-7-20(8-10-21)18-27-23(26-17-19-5-2-1-3-6-19)29-15-13-28(14-16-29)22-24-11-4-12-25-22;/h1-12H,13-18H2,(H,26,27);1H
InChIKeyRRYFEUBWVLZFTB-UHFFFAOYSA-N
MW559.41 g/mol
LogP3.47
Rot. Bonds6

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

N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206149) has the molecular formula C23H26IN7O2 and a molecular weight of 559.41 g/mol. Its IUPAC name is N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111206149
Molecular FormulaC23H26IN7O2
Molecular Weight559.41 g/mol
Exact Mass559.12
IUPAC NameN'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(CN/C(=N\Cc2ccccc2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H25N7O2.HI/c31-30(32)21-9-7-20(8-10-21)18-27-23(26-17-19-5-2-1-3-6-19)29-15-13-28(14-16-29)22-24-11-4-12-25-22;/h1-12H,13-18H2,(H,26,27);1H
InChIKeyRRYFEUBWVLZFTB-UHFFFAOYSA-N
XLogP3.47
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.41
LogP ≤ 53.47
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-nitrophenyl)methyl]-4-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206923
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221570
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111493582
4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111186318
N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111541254
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206927
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111493597
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206149) is N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.O=[N+]([O-])c1ccc(CN/C(=N\Cc2ccccc2)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is RRYFEUBWVLZFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2.HI/c31-30(32)21-9-7-20(8-10-21)18-27-23(26-17-19-5-2-1-3-6-19)29-15-13-28(14-16-29)22-24-11-4-12-25-22;/h1-12H,13-18H2,(H,26,27);1H.
What are the key properties of N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 559.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).