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

C18H21N9 — CID 122096660

IUPACN'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\Cc1ncn(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N9/c19-17(25-9-11-26(12-10-25)18-20-7-4-8-21-18)22-13-16-23-14-27(24-16)15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H2,19,22)
InChIKeyBGQPLCVJUIKMQJ-UHFFFAOYSA-N
MW363.43 g/mol
LogP0.69
Rot. Bonds4

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

N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 122096660) has the molecular formula C18H21N9 and a molecular weight of 363.43 g/mol. Its IUPAC name is N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID122096660
Molecular FormulaC18H21N9
Molecular Weight363.43 g/mol
Exact Mass363.19
IUPAC NameN'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\Cc1ncn(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N9/c19-17(25-9-11-26(12-10-25)18-20-7-4-8-21-18)22-13-16-23-14-27(24-16)15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H2,19,22)
InChIKeyBGQPLCVJUIKMQJ-UHFFFAOYSA-N
XLogP0.69
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 50.69
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'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120602923
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-phenyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 62362264
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147865
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550
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'-[(5-phenyl-1H-imidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119479
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 N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 122096660) is N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is N/C(=N\Cc1ncn(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is BGQPLCVJUIKMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9/c19-17(25-9-11-26(12-10-25)18-20-7-4-8-21-18)22-13-16-23-14-27(24-16)15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H2,19,22).
What are the key properties of N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 363.43 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 122096660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).