4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide

C19H23N9 — CID 119117802

IUPAC4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(Cn2cncn2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23N9/c20-18(26-8-10-27(11-9-26)19-22-6-1-7-23-19)24-12-16-2-4-17(5-3-16)13-28-15-21-14-25-28/h1-7,14-15H,8-13H2,(H2,20,24)
InChIKeyQKLAAVAHJLOOHG-UHFFFAOYSA-N
MW377.46 g/mol
LogP0.75
Rot. Bonds5

About 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide

4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 119117802) has the molecular formula C19H23N9 and a molecular weight of 377.46 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID119117802
Molecular FormulaC19H23N9
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(Cn2cncn2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23N9/c20-18(26-8-10-27(11-9-26)19-22-6-1-7-23-19)24-12-16-2-4-17(5-3-16)13-28-15-21-14-25-28/h1-7,14-15H,8-13H2,(H2,20,24)
InChIKeyQKLAAVAHJLOOHG-UHFFFAOYSA-N
XLogP0.75
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.75
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'}

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Related Compounds

N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164646
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-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122096660
N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118543
N'-[(2-imidazol-1-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119768
N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120580542
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
4-pyrimidin-2-yl-N'-(quinolin-8-ylmethyl)piperazine-1-carboximidamide
CID 119120834
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 119117802) is 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide is N/C(=N\Cc1ccc(Cn2cncn2)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is QKLAAVAHJLOOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9/c20-18(26-8-10-27(11-9-26)19-22-6-1-7-23-19)24-12-16-2-4-17(5-3-16)13-28-15-21-14-25-28/h1-7,14-15H,8-13H2,(H2,20,24).
What are the key properties of 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 377.46 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119117802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).