1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone

C17H18ClN3O3 — CID 121017797

IUPAC1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C17H18ClN3O3/c18-14-8-19-17(20-9-14)24-15-6-7-21(10-15)16(22)12-23-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2
InChIKeyGROIKAGJGPHWPA-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.33
Rot. Bonds6

About 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 121017797) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID121017797
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C17H18ClN3O3/c18-14-8-19-17(20-9-14)24-15-6-7-21(10-15)16(22)12-23-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2
InChIKeyGROIKAGJGPHWPA-UHFFFAOYSA-N
XLogP2.33
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 121017797) is 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is GROIKAGJGPHWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-14-8-19-17(20-9-14)24-15-6-7-21(10-15)16(22)12-23-11-13-4-2-1-3-5-13/h1-5,8-9,15H,6-7,10-12H2.
What are the key properties of 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 347.80 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 121017797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).