N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H27IN6O — CID 111207069

IUPACN'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc2ccccc12)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C22H26N6O.HI/c1-23-21(27-13-15-28(16-14-27)22-24-10-5-11-25-22)26-12-17-29-20-9-4-7-18-6-2-3-8-19(18)20;/h2-11H,12-17H2,1H3,(H,23,26);1H
InChIKeyIPTZTAHXAOSOLT-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.02
Rot. Bonds5

About N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207069) has the molecular formula C22H27IN6O and a molecular weight of 518.40 g/mol. Its IUPAC name is N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207069
Molecular FormulaC22H27IN6O
Molecular Weight518.40 g/mol
Exact Mass518.13
IUPAC NameN'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc2ccccc12)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C22H26N6O.HI/c1-23-21(27-13-15-28(16-14-27)22-24-10-5-11-25-22)26-12-17-29-20-9-4-7-18-6-2-3-8-19(18)20;/h2-11H,12-17H2,1H3,(H,23,26);1H
InChIKeyIPTZTAHXAOSOLT-UHFFFAOYSA-N
XLogP3.02
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207070
N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205033
N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205742
N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206490
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
N'-methyl-4-pyrimidin-2-yl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 111207422
N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206915
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205635
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205630
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205223
N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207179

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207069) is N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCOc1cccc2ccccc12)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is IPTZTAHXAOSOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.HI/c1-23-21(27-13-15-28(16-14-27)22-24-10-5-11-25-22)26-12-17-29-20-9-4-7-18-6-2-3-8-19(18)20;/h2-11H,12-17H2,1H3,(H,23,26);1H.
What are the key properties of N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).