4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide

C16H23N9 — CID 119119600

IUPAC4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1nnc2n1CCCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H23N9/c17-15(20-12-14-22-21-13-4-1-2-7-25(13)14)23-8-10-24(11-9-23)16-18-5-3-6-19-16/h3,5-6H,1-2,4,7-12H2,(H2,17,20)
InChIKeyQFMLMIIVGYDGJO-UHFFFAOYSA-N
MW341.42 g/mol
LogP0.04
Rot. Bonds3

About 4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide

4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide (PubChem CID 119119600) has the molecular formula C16H23N9 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
PubChem CID119119600
Molecular FormulaC16H23N9
Molecular Weight341.42 g/mol
Exact Mass341.21
IUPAC Name4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1nnc2n1CCCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H23N9/c17-15(20-12-14-22-21-13-4-1-2-7-25(13)14)23-8-10-24(11-9-23)16-18-5-3-6-19-16/h3,5-6H,1-2,4,7-12H2,(H2,17,20)
InChIKeyQFMLMIIVGYDGJO-UHFFFAOYSA-N
XLogP0.04
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.04
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

3-methyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
CID 111031930
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
4-pyrimidin-2-yl-N'-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119121480
N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111093789
N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120602923
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662409
1-cyclohexyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072641
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
N'-[[(2R)-oxolan-2-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122097338
4-pyrimidin-2-yl-N'-(quinolin-8-ylmethyl)piperazine-1-carboximidamide
CID 119120834

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of 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) is 4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide is N/C(=N\Cc1nnc2n1CCCC2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is QFMLMIIVGYDGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N9/c17-15(20-12-14-22-21-13-4-1-2-7-25(13)14)23-8-10-24(11-9-23)16-18-5-3-6-19-16/h3,5-6H,1-2,4,7-12H2,(H2,17,20).
What are the key properties of 4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide?
4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 341.42 g/mol, XLogP of 0.04, 3 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'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119119600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).