1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine

C19H29BrN4O3 — CID 126562083

IUPAC1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine
SMILESCC(C)(CCON=C1CCN(c2ncc(Br)cn2)CC1)OC1CCCCO1
InChIInChI=1S/C19H29BrN4O3/c1-19(2,27-17-5-3-4-11-25-17)8-12-26-23-16-6-9-24(10-7-16)18-21-13-15(20)14-22-18/h13-14,17H,3-12H2,1-2H3
InChIKeyCPSACEXWVZIHPJ-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.92
Rot. Bonds7

About 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine

1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine (PubChem CID 126562083) has the molecular formula C19H29BrN4O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine
PubChem CID126562083
Molecular FormulaC19H29BrN4O3
Molecular Weight441.37 g/mol
Exact Mass440.14
IUPAC Name1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine
SMILESCC(C)(CCON=C1CCN(c2ncc(Br)cn2)CC1)OC1CCCCO1
InChIInChI=1S/C19H29BrN4O3/c1-19(2,27-17-5-3-4-11-25-17)8-12-26-23-16-6-9-24(10-7-16)18-21-13-15(20)14-22-18/h13-14,17H,3-12H2,1-2H3
InChIKeyCPSACEXWVZIHPJ-UHFFFAOYSA-N
XLogP3.92
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine
CID 126561795
2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione
CID 126562173
1-(5-bromopyrimidin-2-yl)-N-[(1-methylpyrazol-3-yl)methoxy]piperidin-4-imine
CID 126564872
1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine
CID 126562168
N-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 63873038
1-(5-bromopyrimidin-2-yl)-N-(morpholin-2-ylmethoxy)azetidin-3-imine
CID 126562186
5-bromo-2-(4-cyclopentyloxypiperidin-1-yl)pyrimidine
CID 59525009
[2-[4-(5-cyclohexyl-4,4-dimethylpentyl)iminopiperidin-1-yl]pyrimidin-5-yl] thiohypofluorite
CID 134591722
4-[5-bromo-2-[2-(oxan-2-yloxy)ethoxy]-3-pyridinyl]morpholine
CID 118938869
[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 126562913
5-bromo-2-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 150391771
1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
CID 86655029

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine (CID 126562083) is 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine is CC(C)(CCON=C1CCN(c2ncc(Br)cn2)CC1)OC1CCCCO1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine?
The InChIKey is CPSACEXWVZIHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O3/c1-19(2,27-17-5-3-4-11-25-17)8-12-26-23-16-6-9-24(10-7-16)18-21-13-15(20)14-22-18/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine?
1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine has a molecular weight of 441.37 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-N-[3-methyl-3-(oxan-2-yloxy)butoxy]piperidin-4-imine is sourced from PubChem (CID 126562083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).