(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

C16H21BrN5OS+ — CID 8971670

IUPAC(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
SMILESC[NH+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccc(Br)s1
InChIInChI=1S/C16H20BrN5OS/c1-20(11-13-3-4-14(17)24-13)12-15(23)21-7-9-22(10-8-21)16-18-5-2-6-19-16/h2-6H,7-12H2,1H3/p+1
InChIKeyHWRFONVLGCTGFF-UHFFFAOYSA-O
MW411.35 g/mol
LogP0.66
Rot. Bonds5

About (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 8971670) has the molecular formula C16H21BrN5OS+ and a molecular weight of 411.35 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
PubChem CID8971670
Molecular FormulaC16H21BrN5OS+
Molecular Weight411.35 g/mol
Exact Mass410.06
IUPAC Name(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
SMILESC[NH+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccc(Br)s1
InChIInChI=1S/C16H20BrN5OS/c1-20(11-13-3-4-14(17)24-13)12-15(23)21-7-9-22(10-8-21)16-18-5-2-6-19-16/h2-6H,7-12H2,1H3/p+1
InChIKeyHWRFONVLGCTGFF-UHFFFAOYSA-O
XLogP0.66
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium with MolForge

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Related Compounds

(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8542124
5-bromo-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 55833530
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8793756
N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205716
(5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17249502
N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206441
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8553468
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium (CID 8971670) is (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium is C[NH+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The InChIKey is HWRFONVLGCTGFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20BrN5OS/c1-20(11-13-3-4-14(17)24-13)12-15(23)21-7-9-22(10-8-21)16-18-5-2-6-19-16/h2-6H,7-12H2,1H3/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 411.35 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 8971670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).