tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate

C17H24BrN5O3 — CID 176873516

IUPACtert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate
SMILESCCc1[nH]c2ncc(Br)n2c(=O)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24BrN5O3/c1-5-11-13(14(24)23-12(18)10-19-15(23)20-11)21-6-8-22(9-7-21)16(25)26-17(2,3)4/h10H,5-9H2,1-4H3,(H,19,20)
InChIKeyZAIIGCRTCQUMIU-UHFFFAOYSA-N
MW426.32 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate

tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate (PubChem CID 176873516) has the molecular formula C17H24BrN5O3 and a molecular weight of 426.32 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate
PubChem CID176873516
Molecular FormulaC17H24BrN5O3
Molecular Weight426.32 g/mol
Exact Mass425.11
IUPAC Nametert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate
SMILESCCc1[nH]c2ncc(Br)n2c(=O)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24BrN5O3/c1-5-11-13(14(24)23-12(18)10-19-15(23)20-11)21-6-8-22(9-7-21)16(25)26-17(2,3)4/h10H,5-9H2,1-4H3,(H,19,20)
InChIKeyZAIIGCRTCQUMIU-UHFFFAOYSA-N
XLogP2.40
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-(1-ethyl-4-fluoro-2-oxo-3-pyridinyl)piperazine-1-carboxylate
CID 178099488
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(7-bromo-3-ethyl-1-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 71017837
CID 89017886
CID 89017886
tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
CID 146251961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate (CID 176873516) is tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate is CCc1[nH]c2ncc(Br)n2c(=O)c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate?
The InChIKey is ZAIIGCRTCQUMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O3/c1-5-11-13(14(24)23-12(18)10-19-15(23)20-11)21-6-8-22(9-7-21)16(25)26-17(2,3)4/h10H,5-9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate has a molecular weight of 426.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-7-ethyl-5-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 176873516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).