tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H22BrN3O5 — CID 163250241

IUPACtert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(C(=O)CBr)n1
InChIInChI=1S/C16H22BrN3O5/c1-15(2,3)24-13(22)20(14(23)25-16(4,5)6)12-18-8-7-10(19-12)11(21)9-17/h7-8H,9H2,1-6H3
InChIKeyXJHALQDIACHSSG-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163250241) has the molecular formula C16H22BrN3O5 and a molecular weight of 416.27 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID163250241
Molecular FormulaC16H22BrN3O5
Molecular Weight416.27 g/mol
Exact Mass415.07
IUPAC Nametert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(C(=O)CBr)n1
InChIInChI=1S/C16H22BrN3O5/c1-15(2,3)24-13(22)20(14(23)25-16(4,5)6)12-18-8-7-10(19-12)11(21)9-17/h7-8H,9H2,1-6H3
InChIKeyXJHALQDIACHSSG-UHFFFAOYSA-N
XLogP3.73
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 90100058
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 138755814
tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123547852
tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
CID 69081061
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate
CID 166129397
tert-butyl N-(3-methoxy-6-propanoyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59376527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163250241) is tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(C(=O)CBr)n1.
What is the InChIKey of tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XJHALQDIACHSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O5/c1-15(2,3)24-13(22)20(14(23)25-16(4,5)6)12-18-8-7-10(19-12)11(21)9-17/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 416.27 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163250241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).