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

C20H34IN7O — CID 119117256

IUPACN'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H33N7O.HI/c21-18(25-9-11-26(12-10-25)19-22-7-4-8-23-19)24-17-20(5-2-1-3-6-20)27-13-15-28-16-14-27;/h4,7-8H,1-3,5-6,9-17H2,(H2,21,24);1H
InChIKeyCSSAUMZOVWYJHG-UHFFFAOYSA-N
MW515.44 g/mol
LogP1.57
Rot. Bonds4

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

N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119117256) has the molecular formula C20H34IN7O and a molecular weight of 515.44 g/mol. Its IUPAC name is N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119117256
Molecular FormulaC20H34IN7O
Molecular Weight515.44 g/mol
Exact Mass515.19
IUPAC NameN'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H33N7O.HI/c21-18(25-9-11-26(12-10-25)19-22-7-4-8-23-19)24-17-20(5-2-1-3-6-20)27-13-15-28-16-14-27;/h4,7-8H,1-3,5-6,9-17H2,(H2,21,24);1H
InChIKeyCSSAUMZOVWYJHG-UHFFFAOYSA-N
XLogP1.57
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 51.57
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'-[(1-morpholin-4-ylcyclopropyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120558150
N'-[(1-piperidin-1-ylcyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111027257
N'-[2-(4-hydroxyoxan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 120973143
N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122082011
N'-[(1-morpholin-4-ylcyclopropyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120558136
N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662409
N'-[(1-methylsulfanylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120605910
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895
N'-[(4-morpholin-4-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 122098612
N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
CID 111208070
N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111067655
[1-(4-pyrimidin-2-ylpiperazin-1-yl)cyclopentyl]methanamine
CID 24691066

Frequently Asked Questions

What is the IUPAC name of N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119117256) is N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is CSSAUMZOVWYJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O.HI/c21-18(25-9-11-26(12-10-25)19-22-7-4-8-23-19)24-17-20(5-2-1-3-6-20)27-13-15-28-16-14-27;/h4,7-8H,1-3,5-6,9-17H2,(H2,21,24);1H.
What are the key properties of N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119117256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).