N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C16H22IN7O — CID 119118449

IUPACN'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCOc1ncccc1C/N=C(\N)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C16H21N7O.HI/c1-24-14-13(4-2-5-18-14)12-21-15(17)22-8-10-23(11-9-22)16-19-6-3-7-20-16;/h2-7H,8-12H2,1H3,(H2,17,21);1H
InChIKeyBHSRSQUUFPWGIS-UHFFFAOYSA-N
MW455.30 g/mol
LogP1.14
Rot. Bonds4

About N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119118449) has the molecular formula C16H22IN7O and a molecular weight of 455.30 g/mol. Its IUPAC name is N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119118449
Molecular FormulaC16H22IN7O
Molecular Weight455.30 g/mol
Exact Mass455.09
IUPAC NameN'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCOc1ncccc1C/N=C(\N)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C16H21N7O.HI/c1-24-14-13(4-2-5-18-14)12-21-15(17)22-8-10-23(11-9-22)16-19-6-3-7-20-16;/h2-7H,8-12H2,1H3,(H2,17,21);1H
InChIKeyBHSRSQUUFPWGIS-UHFFFAOYSA-N
XLogP1.14
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-3-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111050682
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
4-pyrimidin-2-yl-N'-(quinolin-8-ylmethyl)piperazine-1-carboximidamide
CID 119120834
N'-[(2-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148017
N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164646
N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118543
N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147440
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920081
N'-[(2-imidazol-1-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119768
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119118449) is N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is COc1ncccc1C/N=C(\N)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is BHSRSQUUFPWGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O.HI/c1-24-14-13(4-2-5-18-14)12-21-15(17)22-8-10-23(11-9-22)16-19-6-3-7-20-16;/h2-7H,8-12H2,1H3,(H2,17,21);1H.
What are the key properties of N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 455.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119118449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).