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

C16H26IN9 — CID 120762626

IUPACN'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCC(C)(C)n1ncnc1C/N=C(\N)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C16H25N9.HI/c1-16(2,3)25-13(21-12-22-25)11-20-14(17)23-7-9-24(10-8-23)15-18-5-4-6-19-15;/h4-6,12H,7-11H2,1-3H3,(H2,17,20);1H
InChIKeyBFDOVAMYNFRPSN-UHFFFAOYSA-N
MW471.35 g/mol
LogP1.08
Rot. Bonds3

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

N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 120762626) has the molecular formula C16H26IN9 and a molecular weight of 471.35 g/mol. Its IUPAC name is N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID120762626
Molecular FormulaC16H26IN9
Molecular Weight471.35 g/mol
Exact Mass471.14
IUPAC NameN'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCC(C)(C)n1ncnc1C/N=C(\N)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C16H25N9.HI/c1-16(2,3)25-13(21-12-22-25)11-20-14(17)23-7-9-24(10-8-23)15-18-5-4-6-19-15;/h4-6,12H,7-11H2,1-3H3,(H2,17,20);1H
InChIKeyBFDOVAMYNFRPSN-UHFFFAOYSA-N
XLogP1.08
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 51.08
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-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120602923
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 120762630
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120762698
4-pyrimidin-2-yl-N'-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119121480
N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119163492
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147865
N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119998
tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
CID 119146782
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
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'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449

Frequently Asked Questions

What is the IUPAC name of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 120762626) is N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CC(C)(C)n1ncnc1C/N=C(\N)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is BFDOVAMYNFRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N9.HI/c1-16(2,3)25-13(21-12-22-25)11-20-14(17)23-7-9-24(10-8-23)15-18-5-4-6-19-15;/h4-6,12H,7-11H2,1-3H3,(H2,17,20);1H.
What are the key properties of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 471.35 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120762626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).