N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide

C14H24IN5 — CID 120913679

IUPACN'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide
SMILESCc1cc(C/N=C(\N)N2CCCCCC2)nc(C)n1.I
InChIInChI=1S/C14H23N5.HI/c1-11-9-13(18-12(2)17-11)10-16-14(15)19-7-5-3-4-6-8-19;/h9H,3-8,10H2,1-2H3,(H2,15,16);1H
InChIKeyRBHMKLCFIHAKNQ-UHFFFAOYSA-N
MW389.29 g/mol
LogP2.40
Rot. Bonds2

About N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide

N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide (PubChem CID 120913679) has the molecular formula C14H24IN5 and a molecular weight of 389.29 g/mol. Its IUPAC name is N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide
PubChem CID120913679
Molecular FormulaC14H24IN5
Molecular Weight389.29 g/mol
Exact Mass389.11
IUPAC NameN'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide
SMILESCc1cc(C/N=C(\N)N2CCCCCC2)nc(C)n1.I
InChIInChI=1S/C14H23N5.HI/c1-11-9-13(18-12(2)17-11)10-16-14(15)19-7-5-3-4-6-8-19;/h9H,3-8,10H2,1-2H3,(H2,15,16);1H
InChIKeyRBHMKLCFIHAKNQ-UHFFFAOYSA-N
XLogP2.40
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide
CID 120913439
1-cyclohexyl-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine
CID 120913740
N'-[(4-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026011
N'-[(2-methylpyrimidin-4-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 119119928
N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111038327
N'-[(5-methylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111046068
N'-[(6-methyl-2-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111062706
N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide
CID 99851350
N'-[(5-fluoro-2-pyridinyl)methyl]azepane-1-carboximidamide
CID 119164304
N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111809380
N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboximidamide
CID 111822147
N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
CID 111065308

Frequently Asked Questions

What is the IUPAC name of N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide (CID 120913679) is N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide is Cc1cc(C/N=C(\N)N2CCCCCC2)nc(C)n1.I.
What is the InChIKey of N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide?
The InChIKey is RBHMKLCFIHAKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5.HI/c1-11-9-13(18-12(2)17-11)10-16-14(15)19-7-5-3-4-6-8-19;/h9H,3-8,10H2,1-2H3,(H2,15,16);1H.
What are the key properties of N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide?
N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide has a molecular weight of 389.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120913679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).