4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide

C18H19F3N6 — CID 120671406

IUPAC4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide
SMILESN/C(=N\[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H19F3N6/c19-13-8-11(9-14(20)16(13)21)12-10-15(12)25-17(22)26-4-6-27(7-5-26)18-23-2-1-3-24-18/h1-3,8-9,12,15H,4-7,10H2,(H2,22,25)/t12-,15+/m0/s1
InChIKeyJWKLMLVVDZUFEK-SWLSCSKDSA-N
MW376.39 g/mol
LogP1.89
Rot. Bonds3

About 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide

4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide (PubChem CID 120671406) has the molecular formula C18H19F3N6 and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide
PubChem CID120671406
Molecular FormulaC18H19F3N6
Molecular Weight376.39 g/mol
Exact Mass376.16
IUPAC Name4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide
SMILESN/C(=N\[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H19F3N6/c19-13-8-11(9-14(20)16(13)21)12-10-15(12)25-17(22)26-4-6-27(7-5-26)18-23-2-1-3-24-18/h1-3,8-9,12,15H,4-7,10H2,(H2,22,25)/t12-,15+/m0/s1
InChIKeyJWKLMLVVDZUFEK-SWLSCSKDSA-N
XLogP1.89
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(3-hydroxycyclobutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122098254
1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine
CID 122082484
N'-phenyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 62362264
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120606097
4-pyrimidin-2-yl-N'-spiro[3.4]octan-3-ylpiperazine-1-carboximidamide;hydroiodide
CID 120514421
N'-[2-(3-fluorophenyl)cyclopropyl]morpholine-4-carboximidamide;hydroiodide
CID 119120458
N'-(2-bicyclo[2.2.1]heptanylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120739
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119557
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[2-(pyrazin-2-ylamino)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118712

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide?
The IUPAC name of 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide (CID 120671406) is 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide is N/C(=N\[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide?
The InChIKey is JWKLMLVVDZUFEK-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H19F3N6/c19-13-8-11(9-14(20)16(13)21)12-10-15(12)25-17(22)26-4-6-27(7-5-26)18-23-2-1-3-24-18/h1-3,8-9,12,15H,4-7,10H2,(H2,22,25)/t12-,15+/m0/s1.
What are the key properties of 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide?
4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide has a molecular weight of 376.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide is sourced from PubChem (CID 120671406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).