N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

C21H27F3IN7O — CID 111205545

IUPACN-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H26F3N7O.HI/c1-2-25-19(30-12-14-31(15-13-30)20-27-8-3-9-28-20)29-11-10-26-18(32)16-4-6-17(7-5-16)21(22,23)24;/h3-9H,2,10-15H2,1H3,(H,25,29)(H,26,32);1H
InChIKeyBUAVNHCWGUTFBE-UHFFFAOYSA-N
MW577.39 g/mol
LogP2.63
Rot. Bonds6

About N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111205545) has the molecular formula C21H27F3IN7O and a molecular weight of 577.39 g/mol. Its IUPAC name is N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
PubChem CID111205545
Molecular FormulaC21H27F3IN7O
Molecular Weight577.39 g/mol
Exact Mass577.13
IUPAC NameN-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H26F3N7O.HI/c1-2-25-19(30-12-14-31(15-13-30)20-27-8-3-9-28-20)29-11-10-26-18(32)16-4-6-17(7-5-16)21(22,23)24;/h3-9H,2,10-15H2,1H3,(H,25,29)(H,26,32);1H
InChIKeyBUAVNHCWGUTFBE-UHFFFAOYSA-N
XLogP2.63
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111220774
ethyl 1-[N-ethyl-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154859
N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111207694
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111207905
N'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
CID 119130694

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111205545) is N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The InChIKey is BUAVNHCWGUTFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O.HI/c1-2-25-19(30-12-14-31(15-13-30)20-27-8-3-9-28-20)29-11-10-26-18(32)16-4-6-17(7-5-16)21(22,23)24;/h3-9H,2,10-15H2,1H3,(H,25,29)(H,26,32);1H.
What are the key properties of N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 577.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111205545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).