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

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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).