N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C18H22IN9 — CID 120602923

IUPACN'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ncnn1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N9.HI/c19-17(25-9-11-26(12-10-25)18-20-7-4-8-21-18)22-13-16-23-14-24-27(16)15-5-2-1-3-6-15;/h1-8,14H,9-13H2,(H2,19,22);1H
InChIKeyTZWUTQAPANUOPB-UHFFFAOYSA-N
MW491.34 g/mol
LogP1.31
Rot. Bonds4

About N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 120602923) has the molecular formula C18H22IN9 and a molecular weight of 491.34 g/mol. Its IUPAC name is N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID120602923
Molecular FormulaC18H22IN9
Molecular Weight491.34 g/mol
Exact Mass491.10
IUPAC NameN'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ncnn1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N9.HI/c19-17(25-9-11-26(12-10-25)18-20-7-4-8-21-18)22-13-16-23-14-24-27(16)15-5-2-1-3-6-15;/h1-8,14H,9-13H2,(H2,19,22);1H
InChIKeyTZWUTQAPANUOPB-UHFFFAOYSA-N
XLogP1.31
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626
4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
CID 120602708
N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122096660
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-phenyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 62362264
4-pyrimidin-2-yl-N'-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119121480
N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119479
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
CID 119119600
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895

Frequently Asked Questions

What is the IUPAC name of N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 120602923) is N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ncnn1-c1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is TZWUTQAPANUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9.HI/c19-17(25-9-11-26(12-10-25)18-20-7-4-8-21-18)22-13-16-23-14-24-27(16)15-5-2-1-3-6-15;/h1-8,14H,9-13H2,(H2,19,22);1H.
What are the key properties of N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120602923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).