tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

C16H20BrN3O4 — CID 171841713

IUPACtert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nc(CO)c2-c2ccc(Br)o2)C1
InChIInChI=1S/C16H20BrN3O4/c1-16(2,3)24-15(22)19-6-7-20-13(8-19)18-10(9-21)14(20)11-4-5-12(17)23-11/h4-5,21H,6-9H2,1-3H3
InChIKeyJLWSQTCMHGONOF-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 171841713) has the molecular formula C16H20BrN3O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
PubChem CID171841713
Molecular FormulaC16H20BrN3O4
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Nametert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nc(CO)c2-c2ccc(Br)o2)C1
InChIInChI=1S/C16H20BrN3O4/c1-16(2,3)24-15(22)19-6-7-20-13(8-19)18-10(9-21)14(20)11-4-5-12(17)23-11/h4-5,21H,6-9H2,1-3H3
InChIKeyJLWSQTCMHGONOF-UHFFFAOYSA-N
XLogP3.15
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919
tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733
2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125454860
tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 136559867
tert-butyl 3-bromo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 70700366
tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 162586824
tert-butyl 3-amino-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 83382871
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 4-[2-(6-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethyl]piperazine-1-carboxylate
CID 139422107
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate
CID 118174318
tert-butyl 4-[(5-bromofuran-2-yl)methoxy]-4-ethylpiperidine-1-carboxylate
CID 103916047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (CID 171841713) is tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nc(CO)c2-c2ccc(Br)o2)C1.
What is the InChIKey of tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is JLWSQTCMHGONOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4/c1-16(2,3)24-15(22)19-6-7-20-13(8-19)18-10(9-21)14(20)11-4-5-12(17)23-11/h4-5,21H,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromofuran-2-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 171841713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).