3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide

C12H17F3N6 — CID 103370541

IUPAC3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C12H17F3N6/c13-12(14,15)9(10(16)17)8-20-4-6-21(7-5-20)11-18-2-1-3-19-11/h1-3,9H,4-8H2,(H3,16,17)
InChIKeyGQSGIFPSPUKBHZ-UHFFFAOYSA-N
MW302.30 g/mol
LogP0.71
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide

3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide (PubChem CID 103370541) has the molecular formula C12H17F3N6 and a molecular weight of 302.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide
PubChem CID103370541
Molecular FormulaC12H17F3N6
Molecular Weight302.30 g/mol
Exact Mass302.15
IUPAC Name3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C12H17F3N6/c13-12(14,15)9(10(16)17)8-20-4-6-21(7-5-20)11-18-2-1-3-19-11/h1-3,9H,4-8H2,(H3,16,17)
InChIKeyGQSGIFPSPUKBHZ-UHFFFAOYSA-N
XLogP0.71
TPSA82.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
CID 103368489
1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 112561188
3,3,3-trifluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]propanimidamide
CID 103370836
2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine;dihydrochloride
CID 46736988
1-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 18069562
3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
CID 103368482
2-[(4-chloropyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370862
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
1-cyclohexyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 104752458
(2R)-1-cyclohexyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-amine
CID 12052820
1-(4-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 82215753

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide (CID 103370541) is 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide is [H]/N=C(\N)C(CN1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide?
The InChIKey is GQSGIFPSPUKBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6/c13-12(14,15)9(10(16)17)8-20-4-6-21(7-5-20)11-18-2-1-3-19-11/h1-3,9H,4-8H2,(H3,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide has a molecular weight of 302.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103370541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).