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

C20H26BrIN6 — CID 111207651

IUPACN-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCC/N=C(/NC1CC1c1ccc(Br)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H25BrN6.HI/c1-2-22-20(25-18-14-17(18)15-4-6-16(21)7-5-15)27-12-10-26(11-13-27)19-23-8-3-9-24-19;/h3-9,17-18H,2,10-14H2,1H3,(H,22,25);1H
InChIKeyOVBJYADBVINGAL-UHFFFAOYSA-N
MW557.28 g/mol
LogP3.50
Rot. Bonds4

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

N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207651) has the molecular formula C20H26BrIN6 and a molecular weight of 557.28 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207651
Molecular FormulaC20H26BrIN6
Molecular Weight557.28 g/mol
Exact Mass556.04
IUPAC NameN-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCC/N=C(/NC1CC1c1ccc(Br)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H25BrN6.HI/c1-2-22-20(25-18-14-17(18)15-4-6-16(21)7-5-15)27-12-10-26(11-13-27)19-23-8-3-9-24-19;/h3-9,17-18H,2,10-14H2,1H3,(H,22,25);1H
InChIKeyOVBJYADBVINGAL-UHFFFAOYSA-N
XLogP3.50
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206441
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205716
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N-(2-cyclohexylcyclopropyl)-N'-ethyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119162954
1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine
CID 111096189
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207651) is N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CC/N=C(/NC1CC1c1ccc(Br)cc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OVBJYADBVINGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6.HI/c1-2-22-20(25-18-14-17(18)15-4-6-16(21)7-5-15)27-12-10-26(11-13-27)19-23-8-3-9-24-19;/h3-9,17-18H,2,10-14H2,1H3,(H,22,25);1H.
What are the key properties of N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 557.28 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).