N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C14H21F2IN6 — CID 120662409

IUPACN'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(C(F)F)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20F2N6.HI/c15-11(16)14(2-3-14)10-20-12(17)21-6-8-22(9-7-21)13-18-4-1-5-19-13;/h1,4-5,11H,2-3,6-10H2,(H2,17,20);1H
InChIKeyRNGOKGLFQQBWCO-UHFFFAOYSA-N
MW438.26 g/mol
LogP1.58
Rot. Bonds4

About N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 120662409) has the molecular formula C14H21F2IN6 and a molecular weight of 438.26 g/mol. Its IUPAC name is N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID120662409
Molecular FormulaC14H21F2IN6
Molecular Weight438.26 g/mol
Exact Mass438.08
IUPAC NameN'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(C(F)F)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20F2N6.HI/c15-11(16)14(2-3-14)10-20-12(17)21-6-8-22(9-7-21)13-18-4-1-5-19-13;/h1,4-5,11H,2-3,6-10H2,(H2,17,20);1H
InChIKeyRNGOKGLFQQBWCO-UHFFFAOYSA-N
XLogP1.58
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 51.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[(1-methylsulfanylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120605910
4-(4-chlorophenyl)-N'-[[1-(difluoromethyl)cyclopropyl]methyl]piperazine-1-carboximidamide
CID 120662414
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895
N'-[[1-(difluoromethyl)cyclopropyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 120662401
N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117256
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121203
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[2-(4-hydroxyoxan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 120973143
tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
CID 119146782
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 120662409) is N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1(C(F)F)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is RNGOKGLFQQBWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6.HI/c15-11(16)14(2-3-14)10-20-12(17)21-6-8-22(9-7-21)13-18-4-1-5-19-13;/h1,4-5,11H,2-3,6-10H2,(H2,17,20);1H.
What are the key properties of N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 438.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120662409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).