methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide

C15H25IN6O2 — CID 111207595

IUPACmethyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C15H24N6O2.HI/c1-3-16-14(19-8-5-13(22)23-2)20-9-11-21(12-10-20)15-17-6-4-7-18-15;/h4,6-7H,3,5,8-12H2,1-2H3,(H,16,19);1H
InChIKeyXKNCUBBAVYZLMC-UHFFFAOYSA-N
MW448.31 g/mol
LogP0.75
Rot. Bonds5

About methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide

methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide (PubChem CID 111207595) has the molecular formula C15H25IN6O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
PubChem CID111207595
Molecular FormulaC15H25IN6O2
Molecular Weight448.31 g/mol
Exact Mass448.11
IUPAC Namemethyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C15H24N6O2.HI/c1-3-16-14(19-8-5-13(22)23-2)20-9-11-21(12-10-20)15-17-6-4-7-18-15;/h4,6-7H,3,5,8-12H2,1-2H3,(H,16,19);1H
InChIKeyXKNCUBBAVYZLMC-UHFFFAOYSA-N
XLogP0.75
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 50.75
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'}

Analyze methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide 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

N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109459705
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207259
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111512394
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'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide (CID 111207595) is methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide?
The InChIKey is XKNCUBBAVYZLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2.HI/c1-3-16-14(19-8-5-13(22)23-2)20-9-11-21(12-10-20)15-17-6-4-7-18-15;/h4,6-7H,3,5,8-12H2,1-2H3,(H,16,19);1H.
What are the key properties of methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111207595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).