N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C20H26N6O — CID 111205574

IUPACN'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1Cc2ccccc2O1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26N6O/c1-2-21-19(24-15-17-14-16-6-3-4-7-18(16)27-17)25-10-12-26(13-11-25)20-22-8-5-9-23-20/h3-9,17H,2,10-15H2,1H3,(H,21,24)
InChIKeyCFSUETQVPAEKPG-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.57
Rot. Bonds4

About N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205574) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205574
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC NameN'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1Cc2ccccc2O1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26N6O/c1-2-21-19(24-15-17-14-16-6-3-4-7-18(16)27-17)25-10-12-26(13-11-25)20-22-8-5-9-23-20/h3-9,17H,2,10-15H2,1H3,(H,21,24)
InChIKeyCFSUETQVPAEKPG-UHFFFAOYSA-N
XLogP1.57
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.57
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'}

Analyze N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide 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

ethyl 4-[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163943
N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119160110
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111207981
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205574) is N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC1Cc2ccccc2O1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is CFSUETQVPAEKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-2-21-19(24-15-17-14-16-6-3-4-7-18(16)27-17)25-10-12-26(13-11-25)20-22-8-5-9-23-20/h3-9,17H,2,10-15H2,1H3,(H,21,24).
What are the key properties of N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 366.47 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).