N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C24H30IN7O — CID 111207473

IUPACN-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C24H29N7O.HI/c1-2-25-23(30-13-15-31(16-14-30)24-27-11-6-12-28-24)29-18-20-7-5-9-22(17-20)32-19-21-8-3-4-10-26-21;/h3-12,17H,2,13-16,18-19H2,1H3,(H,25,29);1H
InChIKeyLBQKSMJJYGIWLA-UHFFFAOYSA-N
MW559.46 g/mol
LogP3.36
Rot. Bonds7

About N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207473) has the molecular formula C24H30IN7O and a molecular weight of 559.46 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207473
Molecular FormulaC24H30IN7O
Molecular Weight559.46 g/mol
Exact Mass559.16
IUPAC NameN-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C24H29N7O.HI/c1-2-25-23(30-13-15-31(16-14-30)24-27-11-6-12-28-24)29-18-20-7-5-9-22(17-20)32-19-21-8-3-4-10-26-21;/h3-12,17H,2,13-16,18-19H2,1H3,(H,25,29);1H
InChIKeyLBQKSMJJYGIWLA-UHFFFAOYSA-N
XLogP3.36
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.46
LogP ≤ 53.36
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-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205393
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983900
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111205915
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
N-ethyl-N'-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205208
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206794
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205419
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205453
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205420
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207473) is N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LBQKSMJJYGIWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O.HI/c1-2-25-23(30-13-15-31(16-14-30)24-27-11-6-12-28-24)29-18-20-7-5-9-22(17-20)32-19-21-8-3-4-10-26-21;/h3-12,17H,2,13-16,18-19H2,1H3,(H,25,29);1H.
What are the key properties of N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 559.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).