3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide

C13H18F3N5 — CID 122097455

IUPAC3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/Cc2ncc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H18F3N5/c1-9-3-2-4-21(8-9)12(17)20-7-11-18-5-10(6-19-11)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,20)
InChIKeyWIKSBKVHMHVILU-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.04
Rot. Bonds2

About 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide

3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide (PubChem CID 122097455) has the molecular formula C13H18F3N5 and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide
PubChem CID122097455
Molecular FormulaC13H18F3N5
Molecular Weight301.32 g/mol
Exact Mass301.15
IUPAC Name3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/Cc2ncc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H18F3N5/c1-9-3-2-4-21(8-9)12(17)20-7-11-18-5-10(6-19-11)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,20)
InChIKeyWIKSBKVHMHVILU-UHFFFAOYSA-N
XLogP2.04
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394
3-methyl-N'-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111081464
N'-[(5-methoxy-2-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 120580585
N'-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 122098058
3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048077
3-methyl-N'-(pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111023364
N'-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 119147378
N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111087503
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232
N'-[(5-ethylthiophen-2-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111065039
3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111069748
N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111053246

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide (CID 122097455) is 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/Cc2ncc(C(F)(F)F)cn2)C1.
What is the InChIKey of 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is WIKSBKVHMHVILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5/c1-9-3-2-4-21(8-9)12(17)20-7-11-18-5-10(6-19-11)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3,(H2,17,20).
What are the key properties of 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide?
3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 301.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 122097455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).