N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C18H28N6 — CID 119119557

IUPACN'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCC1CC2CCC1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H28N6/c19-17(20-7-4-16-13-14-2-3-15(16)12-14)23-8-10-24(11-9-23)18-21-5-1-6-22-18/h1,5-6,14-16H,2-4,7-13H2,(H2,19,20)
InChIKeyUBNNURFUYJWHGV-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.74
Rot. Bonds4

About N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119119557) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119119557
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC NameN'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCC1CC2CCC1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H28N6/c19-17(20-7-4-16-13-14-2-3-15(16)12-14)23-8-10-24(11-9-23)18-21-5-1-6-22-18/h1,5-6,14-16H,2-4,7-13H2,(H2,19,20)
InChIKeyUBNNURFUYJWHGV-UHFFFAOYSA-N
XLogP1.74
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.74
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'-(2-bicyclo[2.2.1]heptanylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120739
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206042
N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122098681
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111072540
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111072508
N'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 98300935
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2468677
N'-[2-(4-hydroxyoxan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 120973143
N'-(3-hydroxycyclobutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122098254
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119119557) is N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is N/C(=N\CCC1CC2CCC1C2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is UBNNURFUYJWHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c19-17(20-7-4-16-13-14-2-3-15(16)12-14)23-8-10-24(11-9-23)18-21-5-1-6-22-18/h1,5-6,14-16H,2-4,7-13H2,(H2,19,20).
What are the key properties of N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 328.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119119557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).