N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H31IN6O2 — CID 111503076

IUPACN-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H30N6O2.HI/c1-4-22-20(25-16-17(2)29-19-9-6-5-8-18(19)28-3)26-12-14-27(15-13-26)21-23-10-7-11-24-21;/h5-11,17H,4,12-16H2,1-3H3,(H,22,25);1H
InChIKeyWROCQGUWSHTIKM-UHFFFAOYSA-N
MW526.42 g/mol
LogP2.66
Rot. Bonds7

About N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111503076) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111503076
Molecular FormulaC21H31IN6O2
Molecular Weight526.42 g/mol
Exact Mass526.16
IUPAC NameN-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H30N6O2.HI/c1-4-22-20(25-16-17(2)29-19-9-6-5-8-18(19)28-3)26-12-14-27(15-13-26)21-23-10-7-11-24-21;/h5-11,17H,4,12-16H2,1-3H3,(H,22,25);1H
InChIKeyWROCQGUWSHTIKM-UHFFFAOYSA-N
XLogP2.66
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 52.66
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'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111502094
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-(2-methoxy-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205841
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-[2-(4-phenylpiperazin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206497
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207305
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111503552
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111503471
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111503076) is N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WROCQGUWSHTIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-4-22-20(25-16-17(2)29-19-9-6-5-8-18(19)28-3)26-12-14-27(15-13-26)21-23-10-7-11-24-21;/h5-11,17H,4,12-16H2,1-3H3,(H,22,25);1H.
What are the key properties of N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111503076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).