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

C21H28N6 — CID 119160110

IUPACN'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCc2ccccc21)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6/c1-2-22-20(25-16-18-9-8-17-6-3-4-7-19(17)18)26-12-14-27(15-13-26)21-23-10-5-11-24-21/h3-7,10-11,18H,2,8-9,12-16H2,1H3,(H,22,25)
InChIKeyMPHIHXDHIAPDOC-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.29
Rot. Bonds4

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

N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119160110) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119160110
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC NameN'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCc2ccccc21)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6/c1-2-22-20(25-16-18-9-8-17-6-3-4-7-19(17)18)26-12-14-27(15-13-26)21-23-10-5-11-24-21/h3-7,10-11,18H,2,8-9,12-16H2,1H3,(H,22,25)
InChIKeyMPHIHXDHIAPDOC-UHFFFAOYSA-N
XLogP2.29
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111207981
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205574
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
(3R)-N-ethyl-3-hydroxy-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111549772
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205702
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075
N-ethyl-N'-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130657
N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205477
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119160110) is N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC1CCc2ccccc21)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is MPHIHXDHIAPDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-2-22-20(25-16-18-9-8-17-6-3-4-7-19(17)18)26-12-14-27(15-13-26)21-23-10-5-11-24-21/h3-7,10-11,18H,2,8-9,12-16H2,1H3,(H,22,25).
What are the key properties of N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 364.50 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119160110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).