methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate

C23H24BrN5O3 — CID 58547916

IUPACmethyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIInChI=1S/C23H24BrN5O3/c1-31-22(30)16-8-10-28(11-9-16)23-25-12-18(24)21(27-23)32-17-13-29(14-17)20-7-6-15-4-2-3-5-19(15)26-20/h2-7,12,16-17H,8-11,13-14H2,1H3
InChIKeyGXZHLAKYJAXTBC-UHFFFAOYSA-N
MW498.38 g/mol
LogP3.44
Rot. Bonds5

About methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate

methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 58547916) has the molecular formula C23H24BrN5O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID58547916
Molecular FormulaC23H24BrN5O3
Molecular Weight498.38 g/mol
Exact Mass497.11
IUPAC Namemethyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIInChI=1S/C23H24BrN5O3/c1-31-22(30)16-8-10-28(11-9-16)23-25-12-18(24)21(27-23)32-17-13-29(14-17)20-7-6-15-4-2-3-5-19(15)26-20/h2-7,12,16-17H,8-11,13-14H2,1H3
InChIKeyGXZHLAKYJAXTBC-UHFFFAOYSA-N
XLogP3.44
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[3-(1-quinolin-2-ylpiperidin-4-yl)oxypyrazin-2-yl]piperidine-4-carboxylate
CID 58547953
[1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
CID 162057530
1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone
CID 54596145
1-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidine-4-carboxamide
CID 58547692
2-[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]quinoline
CID 58547880
[1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
CID 58547844
1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-1-yl]ethanone
CID 54670110
methyl 1-(1,2,4-benzotriazin-3-yl)piperidine-4-carboxylate
CID 103204947
1-[4-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 58547887
methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 154635467
2-[1-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]propan-2-ol
CID 58548141
[1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride
CID 160939130

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate (CID 58547916) is methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1.
What is the InChIKey of methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is GXZHLAKYJAXTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O3/c1-31-22(30)16-8-10-28(11-9-16)23-25-12-18(24)21(27-23)32-17-13-29(14-17)20-7-6-15-4-2-3-5-19(15)26-20/h2-7,12,16-17H,8-11,13-14H2,1H3.
What are the key properties of methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate?
methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 498.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58547916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).