N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C17H20F2N6 — CID 119121003

IUPACN'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCc1cc(F)cc(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20F2N6/c18-14-10-13(11-15(19)12-14)2-5-21-16(20)24-6-8-25(9-7-24)17-22-3-1-4-23-17/h1,3-4,10-12H,2,5-9H2,(H2,20,21)
InChIKeyQHBAIKVXVJZTFV-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.43
Rot. Bonds4

About N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119121003) has the molecular formula C17H20F2N6 and a molecular weight of 346.38 g/mol. Its IUPAC name is N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119121003
Molecular FormulaC17H20F2N6
Molecular Weight346.38 g/mol
Exact Mass346.17
IUPAC NameN'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCc1cc(F)cc(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20F2N6/c18-14-10-13(11-15(19)12-14)2-5-21-16(20)24-6-8-25(9-7-24)17-22-3-1-4-23-17/h1,3-4,10-12H,2,5-9H2,(H2,20,21)
InChIKeyQHBAIKVXVJZTFV-UHFFFAOYSA-N
XLogP1.43
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117163
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
N'-[2-(1H-indol-5-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120728042
N'-[2-(1H-indol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119934702
N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164664
N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111062149
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
4-pyrimidin-2-yl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 119119334
N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111035438
N'-[2-(3,5-difluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920788
N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122082011
N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662409

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119121003) is N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is N/C(=N\CCc1cc(F)cc(F)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is QHBAIKVXVJZTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6/c18-14-10-13(11-15(19)12-14)2-5-21-16(20)24-6-8-25(9-7-24)17-22-3-1-4-23-17/h1,3-4,10-12H,2,5-9H2,(H2,20,21).
What are the key properties of N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 346.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119121003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).