tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C17H24BrN5O4 — CID 139532329

IUPACtert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCOc1nc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=O)ncc1Br
InChIInChI=1S/C17H24BrN5O4/c1-16(2,3)27-15(25)22-7-5-17(6-8-22)10-23(14(24)21-17)13-19-9-11(18)12(20-13)26-4/h9H,5-8,10H2,1-4H3,(H,21,24)
InChIKeyISPMGSDJJKFTEA-UHFFFAOYSA-N
MW442.31 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 139532329) has the molecular formula C17H24BrN5O4 and a molecular weight of 442.31 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID139532329
Molecular FormulaC17H24BrN5O4
Molecular Weight442.31 g/mol
Exact Mass441.10
IUPAC Nametert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCOc1nc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=O)ncc1Br
InChIInChI=1S/C17H24BrN5O4/c1-16(2,3)27-15(25)22-7-5-17(6-8-22)10-23(14(24)21-17)13-19-9-11(18)12(20-13)26-4/h9H,5-8,10H2,1-4H3,(H,21,24)
InChIKeyISPMGSDJJKFTEA-UHFFFAOYSA-N
XLogP2.55
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 146405717
tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 56973607
tert-butyl (5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
CID 177216424
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155974138
tert-butyl 4-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379511
tert-butyl (5S)-3-oxo-1,2,7-triazaspiro[4.4]nonane-7-carboxylate
CID 124710760
1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171334016
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 7-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 139532329) is tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is COc1nc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=O)ncc1Br.
What is the InChIKey of tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ISPMGSDJJKFTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O4/c1-16(2,3)27-15(25)22-7-5-17(6-8-22)10-23(14(24)21-17)13-19-9-11(18)12(20-13)26-4/h9H,5-8,10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 442.31 g/mol, XLogP of 2.55, 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-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 139532329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).