N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C20H33N7O — CID 111208028

IUPACN-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H33N7O/c1-2-21-19(24-11-7-13-25-12-5-3-4-8-18(25)28)26-14-16-27(17-15-26)20-22-9-6-10-23-20/h6,9-10H,2-5,7-8,11-17H2,1H3,(H,21,24)
InChIKeyGBJMYMZOEMBWLP-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.36
Rot. Bonds6

About N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111208028) has the molecular formula C20H33N7O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111208028
Molecular FormulaC20H33N7O
Molecular Weight387.53 g/mol
Exact Mass387.27
IUPAC NameN-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H33N7O/c1-2-21-19(24-11-7-13-25-12-5-3-4-8-18(25)28)26-14-16-27(17-15-26)20-22-9-6-10-23-20/h6,9-10H,2-5,7-8,11-17H2,1H3,(H,21,24)
InChIKeyGBJMYMZOEMBWLP-UHFFFAOYSA-N
XLogP1.36
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.36
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205126
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111347609
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668
N'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
N-ethyl-4-methyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-1-carboximidamide
CID 111209916
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207731
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206238
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111208028) is N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCCN1CCCCCC1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is GBJMYMZOEMBWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O/c1-2-21-19(24-11-7-13-25-12-5-3-4-8-18(25)28)26-14-16-27(17-15-26)20-22-9-6-10-23-20/h6,9-10H,2-5,7-8,11-17H2,1H3,(H,21,24).
What are the key properties of N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 387.53 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111208028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).