N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C22H32N6O — CID 111207106

IUPACN-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC(C)C)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H32N6O/c1-4-23-21(26-13-10-19-6-8-20(9-7-19)29-18(2)3)27-14-16-28(17-15-27)22-24-11-5-12-25-22/h5-9,11-12,18H,4,10,13-17H2,1-3H3,(H,23,26)
InChIKeyBOLLVGQKDLNELO-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.59
Rot. Bonds7

About N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207106) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207106
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC NameN-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC(C)C)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H32N6O/c1-4-23-21(26-13-10-19-6-8-20(9-7-19)29-18(2)3)27-14-16-28(17-15-27)22-24-11-5-12-25-22/h5-9,11-12,18H,4,10,13-17H2,1-3H3,(H,23,26)
InChIKeyBOLLVGQKDLNELO-UHFFFAOYSA-N
XLogP2.59
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.59
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'}

Analyze N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962284
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206514
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207699
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205453
N-ethyl-4-pyrimidin-2-yl-N'-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 111206292
N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206441
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207106) is N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCc1ccc(OC(C)C)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is BOLLVGQKDLNELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-4-23-21(26-13-10-19-6-8-20(9-7-19)29-18(2)3)27-14-16-28(17-15-27)22-24-11-5-12-25-22/h5-9,11-12,18H,4,10,13-17H2,1-3H3,(H,23,26).
What are the key properties of N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 396.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).