N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C16H21BrN6S — CID 111205716

IUPACN'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H21BrN6S/c1-2-18-15(21-12-13-4-5-14(17)24-13)22-8-10-23(11-9-22)16-19-6-3-7-20-16/h3-7H,2,8-12H2,1H3,(H,18,21)
InChIKeyNHEWPUYSXGWDCT-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.59
Rot. Bonds4

About N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205716) has the molecular formula C16H21BrN6S and a molecular weight of 409.36 g/mol. Its IUPAC name is N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205716
Molecular FormulaC16H21BrN6S
Molecular Weight409.36 g/mol
Exact Mass408.07
IUPAC NameN'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H21BrN6S/c1-2-18-15(21-12-13-4-5-14(17)24-13)22-8-10-23(11-9-22)16-19-6-3-7-20-16/h3-7H,2,8-12H2,1H3,(H,18,21)
InChIKeyNHEWPUYSXGWDCT-UHFFFAOYSA-N
XLogP2.59
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206441
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N-ethyl-N'-(furan-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205123
N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221286
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221394
N-ethyl-N'-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206278
N-ethyl-N'-[(4-morpholin-4-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206500
N-ethyl-N'-(naphthalen-1-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207780
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
(3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550906
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205716) is N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(Br)s1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is NHEWPUYSXGWDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN6S/c1-2-18-15(21-12-13-4-5-14(17)24-13)22-8-10-23(11-9-22)16-19-6-3-7-20-16/h3-7H,2,8-12H2,1H3,(H,18,21).
What are the key properties of N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 409.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).