N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C13H18N8O — CID 119147865

IUPACN'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCc1nc(C/N=C(\N)N2CCN(c3ncccn3)CC2)no1
InChIInChI=1S/C13H18N8O/c1-10-18-11(19-22-10)9-17-12(14)20-5-7-21(8-6-20)13-15-3-2-4-16-13/h2-4H,5-9H2,1H3,(H2,14,17)
InChIKeyXIWCELROXGVKKS-UHFFFAOYSA-N
MW302.34 g/mol
LogP-0.20
Rot. Bonds3

About N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119147865) has the molecular formula C13H18N8O and a molecular weight of 302.34 g/mol. Its IUPAC name is N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119147865
Molecular FormulaC13H18N8O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC NameN'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCc1nc(C/N=C(\N)N2CCN(c3ncccn3)CC2)no1
InChIInChI=1S/C13H18N8O/c1-10-18-11(19-22-10)9-17-12(14)20-5-7-21(8-6-20)13-15-3-2-4-16-13/h2-4H,5-9H2,1H3,(H2,14,17)
InChIKeyXIWCELROXGVKKS-UHFFFAOYSA-N
XLogP-0.20
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.20
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'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119998
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120527
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626
N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122096660
N'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147877
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'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
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'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119147865) is N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is Cc1nc(C/N=C(\N)N2CCN(c3ncccn3)CC2)no1.
What is the InChIKey of N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is XIWCELROXGVKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O/c1-10-18-11(19-22-10)9-17-12(14)20-5-7-21(8-6-20)13-15-3-2-4-16-13/h2-4H,5-9H2,1H3,(H2,14,17).
What are the key properties of N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 302.34 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119147865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).