tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate

C17H27BrN4O3 — CID 156805985

IUPACtert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
SMILESCOc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C)c1Br
InChIInChI=1S/C17H27BrN4O3/c1-11-12(18)13(24-6)20-14(19-11)22-9-7-17(5,8-10-22)21-15(23)25-16(2,3)4/h7-10H2,1-6H3,(H,21,23)
InChIKeyLGPIMOZGWNEDTO-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate (PubChem CID 156805985) has the molecular formula C17H27BrN4O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
PubChem CID156805985
Molecular FormulaC17H27BrN4O3
Molecular Weight415.33 g/mol
Exact Mass414.13
IUPAC Nametert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
SMILESCOc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C)c1Br
InChIInChI=1S/C17H27BrN4O3/c1-11-12(18)13(24-6)20-14(19-11)22-9-7-17(5,8-10-22)21-15(23)25-16(2,3)4/h7-10H2,1-6H3,(H,21,23)
InChIKeyLGPIMOZGWNEDTO-UHFFFAOYSA-N
XLogP3.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate (CID 156805985) is tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate is COc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C)c1Br.
What is the InChIKey of tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate?
The InChIKey is LGPIMOZGWNEDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O3/c1-11-12(18)13(24-6)20-14(19-11)22-9-7-17(5,8-10-22)21-15(23)25-16(2,3)4/h7-10H2,1-6H3,(H,21,23).
What are the key properties of tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate has a molecular weight of 415.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 156805985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).