N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H33IN6O — CID 110053405

IUPACN'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.c1cnc(N2CCN(/C(=N/CC3CCCCC3)NCCc3ccco3)CC2)nc1
InChIInChI=1S/C22H32N6O.HI/c1-2-6-19(7-3-1)18-26-22(25-12-9-20-8-4-17-29-20)28-15-13-27(14-16-28)21-23-10-5-11-24-21;/h4-5,8,10-11,17,19H,1-3,6-7,9,12-16,18H2,(H,25,26);1H
InChIKeyDTYIXYUQOJYJIK-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.58
Rot. Bonds6

About N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110053405) has the molecular formula C22H33IN6O and a molecular weight of 524.45 g/mol. Its IUPAC name is N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110053405
Molecular FormulaC22H33IN6O
Molecular Weight524.45 g/mol
Exact Mass524.18
IUPAC NameN'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.c1cnc(N2CCN(/C(=N/CC3CCCCC3)NCCc3ccco3)CC2)nc1
InChIInChI=1S/C22H32N6O.HI/c1-2-6-19(7-3-1)18-26-22(25-12-9-20-8-4-17-29-20)28-15-13-27(14-16-28)21-23-10-5-11-24-21;/h4-5,8,10-11,17,19H,1-3,6-7,9,12-16,18H2,(H,25,26);1H
InChIKeyDTYIXYUQOJYJIK-UHFFFAOYSA-N
XLogP3.58
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.58
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-[2-(furan-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205223
N-[2-(furan-2-yl)ethyl]-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 110053396
N'-[2-(furan-2-yl)ethyl]-N-(2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111541116
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056339
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide
CID 110057376
N-ethyl-N'-(furan-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205123
N'-[2-(furan-2-yl)ethyl]-N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119139902
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-2-(1-methylpyrazol-4-yl)morpholine-4-carboximidamide;hydroiodide
CID 110058005
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110054457
4-(cyclopentylmethoxy)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110057383
4-(3,4-dimethylphenyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 110061104
1-cyclohexyl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 111353446

Frequently Asked Questions

What is the IUPAC name of N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 110053405) is N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.c1cnc(N2CCN(/C(=N/CC3CCCCC3)NCCc3ccco3)CC2)nc1.
What is the InChIKey of N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is DTYIXYUQOJYJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O.HI/c1-2-6-19(7-3-1)18-26-22(25-12-9-20-8-4-17-29-20)28-15-13-27(14-16-28)21-23-10-5-11-24-21;/h4-5,8,10-11,17,19H,1-3,6-7,9,12-16,18H2,(H,25,26);1H.
What are the key properties of N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110053405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).