N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C17H26IN7S — CID 111512349

IUPACN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)N2CCN(c3ncccn3)CC2)s1.I
InChIInChI=1S/C17H25N7S.HI/c1-3-14-13-22-15(25-14)5-8-21-16(18-2)23-9-11-24(12-10-23)17-19-6-4-7-20-17;/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,18,21);1H
InChIKeyWFKXXOHLTOYKTL-UHFFFAOYSA-N
MW487.42 g/mol
LogP2.05
Rot. Bonds5

About N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111512349) has the molecular formula C17H26IN7S and a molecular weight of 487.42 g/mol. Its IUPAC name is N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111512349
Molecular FormulaC17H26IN7S
Molecular Weight487.42 g/mol
Exact Mass487.10
IUPAC NameN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)N2CCN(c3ncccn3)CC2)s1.I
InChIInChI=1S/C17H25N7S.HI/c1-3-14-13-22-15(25-14)5-8-21-16(18-2)23-9-11-24(12-10-23)17-19-6-4-7-20-17;/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,18,21);1H
InChIKeyWFKXXOHLTOYKTL-UHFFFAOYSA-N
XLogP2.05
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512727
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465752
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111531595
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111511005
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111511006
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111511341
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205223
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512696
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495333
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111534248
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207923

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111512349) is N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCc1cnc(CCN/C(=N\C)N2CCN(c3ncccn3)CC2)s1.I.
What is the InChIKey of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WFKXXOHLTOYKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7S.HI/c1-3-14-13-22-15(25-14)5-8-21-16(18-2)23-9-11-24(12-10-23)17-19-6-4-7-20-17;/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,18,21);1H.
What are the key properties of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 487.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111512349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).