N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide

C20H31IN6O — CID 109401596

IUPACN'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H30N6O.HI/c1-21-18(25-10-12-26(13-11-25)19-22-8-4-9-23-19)24-16-15-5-14-27-17(15)20(16)6-2-3-7-20;/h4,8-9,15-17H,2-3,5-7,10-14H2,1H3,(H,21,24);1H
InChIKeyGELKYZPENOFTSY-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.14
Rot. Bonds2

About N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109401596) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109401596
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC NameN'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H30N6O.HI/c1-21-18(25-10-12-26(13-11-25)19-22-8-4-9-23-19)24-16-15-5-14-27-17(15)20(16)6-2-3-7-20;/h4,8-9,15-17H,2-3,5-7,10-14H2,1H3,(H,21,24);1H
InChIKeyGELKYZPENOFTSY-UHFFFAOYSA-N
XLogP2.14
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.14
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401678
4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401814
4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401348
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395324
methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109401886
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395325
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 109395303
N-cyclopropyl-2-[4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]acetamide;hydroiodide
CID 109403058
ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
CID 109391564
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119163093
N-[[1-(dimethylamino)cyclopentyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130659
N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109392077

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (CID 109401596) is N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GELKYZPENOFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-21-18(25-10-12-26(13-11-25)19-22-8-4-9-23-19)24-16-15-5-14-27-17(15)20(16)6-2-3-7-20;/h4,8-9,15-17H,2-3,5-7,10-14H2,1H3,(H,21,24);1H.
What are the key properties of N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109401596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).