N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C23H32N8O — CID 111206908

IUPACN-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H32N8O/c1-2-24-22(30-15-17-31(18-16-30)23-25-9-6-10-26-23)27-19-21(32)29-13-11-28(12-14-29)20-7-4-3-5-8-20/h3-10H,2,11-19H2,1H3,(H,24,27)
InChIKeyRDBOBYOXKZMRLS-UHFFFAOYSA-N
MW436.56 g/mol
LogP0.91
Rot. Bonds5

About N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111206908) has the molecular formula C23H32N8O and a molecular weight of 436.56 g/mol. Its IUPAC name is N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111206908
Molecular FormulaC23H32N8O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC NameN-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H32N8O/c1-2-24-22(30-15-17-31(18-16-30)23-25-9-6-10-26-23)27-19-21(32)29-13-11-28(12-14-29)20-7-4-3-5-8-20/h3-10H,2,11-19H2,1H3,(H,24,27)
InChIKeyRDBOBYOXKZMRLS-UHFFFAOYSA-N
XLogP0.91
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 50.91
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'}

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Related Compounds

N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
N-ethyl-N'-[2-(4-phenylpiperazin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206497
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205239
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-[(4-morpholin-4-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206500
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 110961223

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111206908) is N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is RDBOBYOXKZMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O/c1-2-24-22(30-15-17-31(18-16-30)23-25-9-6-10-26-23)27-19-21(32)29-13-11-28(12-14-29)20-7-4-3-5-8-20/h3-10H,2,11-19H2,1H3,(H,24,27).
What are the key properties of N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 436.56 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111206908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).