N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C17H20ClF2IN6O — CID 119145914

IUPACN'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cc(Cl)ccc1OC(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19ClF2N6O.HI/c18-13-2-3-14(27-15(19)20)12(10-13)11-24-16(21)25-6-8-26(9-7-25)17-22-4-1-5-23-17;/h1-5,10,15H,6-9,11H2,(H2,21,24);1H
InChIKeyWBLUEGXLTCTDKN-UHFFFAOYSA-N
MW524.74 g/mol
LogP2.99
Rot. Bonds5

About N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119145914) has the molecular formula C17H20ClF2IN6O and a molecular weight of 524.74 g/mol. Its IUPAC name is N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119145914
Molecular FormulaC17H20ClF2IN6O
Molecular Weight524.74 g/mol
Exact Mass524.04
IUPAC NameN'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cc(Cl)ccc1OC(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19ClF2N6O.HI/c18-13-2-3-14(27-15(19)20)12(10-13)11-24-16(21)25-6-8-26(9-7-25)17-22-4-1-5-23-17;/h1-5,10,15H,6-9,11H2,(H2,21,24);1H
InChIKeyWBLUEGXLTCTDKN-UHFFFAOYSA-N
XLogP2.99
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.74
LogP ≤ 52.99
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'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164646
N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117163
N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148017
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111095453
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205820
N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147440
4-pyrimidin-2-yl-N'-(quinolin-8-ylmethyl)piperazine-1-carboximidamide
CID 119120834
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148427
N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662409

Frequently Asked Questions

What is the IUPAC name of N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119145914) is N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cc(Cl)ccc1OC(F)F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WBLUEGXLTCTDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N6O.HI/c18-13-2-3-14(27-15(19)20)12(10-13)11-24-16(21)25-6-8-26(9-7-25)17-22-4-1-5-23-17;/h1-5,10,15H,6-9,11H2,(H2,21,24);1H.
What are the key properties of N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.74 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119145914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).