tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate

C15H22BrClN4O2 — CID 123842349

IUPACtert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C15H22BrClN4O2/c1-15(2,3)23-14(22)20(4)10-5-7-21(8-6-10)12-11(16)9-18-13(17)19-12/h9-10H,5-8H2,1-4H3
InChIKeyJISJNGOZEXNLDK-UHFFFAOYSA-N
MW405.72 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate (PubChem CID 123842349) has the molecular formula C15H22BrClN4O2 and a molecular weight of 405.72 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
PubChem CID123842349
Molecular FormulaC15H22BrClN4O2
Molecular Weight405.72 g/mol
Exact Mass404.06
IUPAC Nametert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C15H22BrClN4O2/c1-15(2,3)23-14(22)20(4)10-5-7-21(8-6-10)12-11(16)9-18-13(17)19-12/h9-10H,5-8H2,1-4H3
InChIKeyJISJNGOZEXNLDK-UHFFFAOYSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate (CID 123842349) is tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2nc(Cl)ncc2Br)CC1.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate?
The InChIKey is JISJNGOZEXNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN4O2/c1-15(2,3)23-14(22)20(4)10-5-7-21(8-6-10)12-11(16)9-18-13(17)19-12/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate has a molecular weight of 405.72 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123842349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).