N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H31IN6O — CID 111502094

IUPACN-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H30N6O.HI/c1-4-22-20(25-16-18(3)28-19-8-5-7-17(2)15-19)26-11-13-27(14-12-26)21-23-9-6-10-24-21;/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,22,25);1H
InChIKeyLLZJNUWBOSJXKU-UHFFFAOYSA-N
MW510.42 g/mol
LogP2.96
Rot. Bonds6

About N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111502094) has the molecular formula C21H31IN6O and a molecular weight of 510.42 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111502094
Molecular FormulaC21H31IN6O
Molecular Weight510.42 g/mol
Exact Mass510.16
IUPAC NameN-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H30N6O.HI/c1-4-22-20(25-16-18(3)28-19-8-5-7-17(2)15-19)26-11-13-27(14-12-26)21-23-9-6-10-24-21;/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,22,25);1H
InChIKeyLLZJNUWBOSJXKU-UHFFFAOYSA-N
XLogP2.96
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.96
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-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111503076
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-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-(2-methoxy-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205841
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205673
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
CID 111493498
N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207106
N-ethyl-N'-[2-(4-phenylpiperazin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206497

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111502094) is N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(C)c1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LLZJNUWBOSJXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.HI/c1-4-22-20(25-16-18(3)28-19-8-5-7-17(2)15-19)26-11-13-27(14-12-26)21-23-9-6-10-24-21;/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,22,25);1H.
What are the key properties of N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-methylphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111502094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).