N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H27IN6O — CID 119148017

IUPACN'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1OC1CCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26N6O.HI/c21-19(25-11-13-26(14-12-25)20-22-9-4-10-23-20)24-15-16-5-1-2-8-18(16)27-17-6-3-7-17;/h1-2,4-5,8-10,17H,3,6-7,11-15H2,(H2,21,24);1H
InChIKeyAWRBXTOVJIHPNZ-UHFFFAOYSA-N
MW494.38 g/mol
LogP2.66
Rot. Bonds5

About N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119148017) has the molecular formula C20H27IN6O and a molecular weight of 494.38 g/mol. Its IUPAC name is N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119148017
Molecular FormulaC20H27IN6O
Molecular Weight494.38 g/mol
Exact Mass494.13
IUPAC NameN'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1OC1CCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26N6O.HI/c21-19(25-11-13-26(14-12-25)20-22-9-4-10-23-20)24-15-16-5-1-2-8-18(16)27-17-6-3-7-17;/h1-2,4-5,8-10,17H,3,6-7,11-15H2,(H2,21,24);1H
InChIKeyAWRBXTOVJIHPNZ-UHFFFAOYSA-N
XLogP2.66
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 52.66
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'-[(2-cyclobutyloxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111816443
N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147440
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
2-[(2-cyclobutyloxyphenyl)methyl]guanidine;hydroiodide
CID 111428507
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
4-pyrimidin-2-yl-N'-(quinolin-8-ylmethyl)piperazine-1-carboximidamide
CID 119120834
N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119145914
N'-[(2-imidazol-1-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119768
N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118543
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120602923

Frequently Asked Questions

What is the IUPAC name of N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119148017) is N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccccc1OC1CCC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is AWRBXTOVJIHPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O.HI/c21-19(25-11-13-26(14-12-25)20-22-9-4-10-23-20)24-15-16-5-1-2-8-18(16)27-17-6-3-7-17;/h1-2,4-5,8-10,17H,3,6-7,11-15H2,(H2,21,24);1H.
What are the key properties of N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119148017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).