N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C17H26N6O — CID 122098681

IUPACN'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCC1CC2CCC1O2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H26N6O/c18-16(19-7-4-13-12-14-2-3-15(13)24-14)22-8-10-23(11-9-22)17-20-5-1-6-21-17/h1,5-6,13-15H,2-4,7-12H2,(H2,18,19)
InChIKeyVCUHSRXMCFDLJK-UHFFFAOYSA-N
MW330.44 g/mol
LogP0.87
Rot. Bonds4

About N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 122098681) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID122098681
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC NameN'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCC1CC2CCC1O2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H26N6O/c18-16(19-7-4-13-12-14-2-3-15(13)24-14)22-8-10-23(11-9-22)17-20-5-1-6-21-17/h1,5-6,13-15H,2-4,7-12H2,(H2,18,19)
InChIKeyVCUHSRXMCFDLJK-UHFFFAOYSA-N
XLogP0.87
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.87
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'}

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Related Compounds

N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119557
N'-[2-(4-hydroxyoxan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 120973143
N'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397
N'-(2-bicyclo[2.2.1]heptanylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120739
N'-[[(2R)-oxolan-2-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122097338
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122082011
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550
N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111062149
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
N'-[(3-methoxyoxan-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122097394

Frequently Asked Questions

What is the IUPAC name of N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 122098681) is N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is N/C(=N\CCC1CC2CCC1O2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is VCUHSRXMCFDLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c18-16(19-7-4-13-12-14-2-3-15(13)24-14)22-8-10-23(11-9-22)17-20-5-1-6-21-17/h1,5-6,13-15H,2-4,7-12H2,(H2,18,19).
What are the key properties of N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 330.44 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 122098681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).