N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H34IN7O — CID 111207259

IUPACN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H33N7O.HI/c1-3-21-19(24-10-7-18(28)27-11-4-6-17(2)16-27)25-12-14-26(15-13-25)20-22-8-5-9-23-20;/h5,8-9,17H,3-4,6-7,10-16H2,1-2H3,(H,21,24);1H
InChIKeyPQFQHJXKLDHKSV-UHFFFAOYSA-N
MW515.44 g/mol
LogP1.83
Rot. Bonds5

About N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207259) has the molecular formula C20H34IN7O and a molecular weight of 515.44 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207259
Molecular FormulaC20H34IN7O
Molecular Weight515.44 g/mol
Exact Mass515.19
IUPAC NameN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H33N7O.HI/c1-3-21-19(24-10-7-18(28)27-11-4-6-17(2)16-27)25-12-14-26(15-13-25)20-22-8-5-9-23-20;/h5,8-9,17H,3-4,6-7,10-16H2,1-2H3,(H,21,24);1H
InChIKeyPQFQHJXKLDHKSV-UHFFFAOYSA-N
XLogP1.83
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 51.83
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-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111144703
N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111144704
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide
CID 111133950
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
CID 111290933
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443764
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127020
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946975
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
N-ethyl-4-methyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111211580
ethyl 1-[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157951

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207259) is N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PQFQHJXKLDHKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O.HI/c1-3-21-19(24-10-7-18(28)27-11-4-6-17(2)16-27)25-12-14-26(15-13-25)20-22-8-5-9-23-20;/h5,8-9,17H,3-4,6-7,10-16H2,1-2H3,(H,21,24);1H.
What are the key properties of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).