2-(2-chloropyrimidin-4-yl)oxan-4-one

C9H9ClN2O2 — CID 172992594

IUPAC2-(2-chloropyrimidin-4-yl)oxan-4-one
SMILESO=C1CCOC(c2ccnc(Cl)n2)C1
InChIInChI=1S/C9H9ClN2O2/c10-9-11-3-1-7(12-9)8-5-6(13)2-4-14-8/h1,3,8H,2,4-5H2
InChIKeyYOENTFQHLIXEND-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.55
Rot. Bonds1

About 2-(2-chloropyrimidin-4-yl)oxan-4-one

2-(2-chloropyrimidin-4-yl)oxan-4-one (PubChem CID 172992594) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)oxan-4-one.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)oxan-4-one
PubChem CID172992594
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name2-(2-chloropyrimidin-4-yl)oxan-4-one
SMILESO=C1CCOC(c2ccnc(Cl)n2)C1
InChIInChI=1S/C9H9ClN2O2/c10-9-11-3-1-7(12-9)8-5-6(13)2-4-14-8/h1,3,8H,2,4-5H2
InChIKeyYOENTFQHLIXEND-UHFFFAOYSA-N
XLogP1.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)oxan-4-one?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)oxan-4-one (CID 172992594) is 2-(2-chloropyrimidin-4-yl)oxan-4-one.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)oxan-4-one?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)oxan-4-one is O=C1CCOC(c2ccnc(Cl)n2)C1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)oxan-4-one?
The InChIKey is YOENTFQHLIXEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-9-11-3-1-7(12-9)8-5-6(13)2-4-14-8/h1,3,8H,2,4-5H2.
What are the key properties of 2-(2-chloropyrimidin-4-yl)oxan-4-one?
2-(2-chloropyrimidin-4-yl)oxan-4-one has a molecular weight of 212.64 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-4-yl)oxan-4-one is sourced from PubChem (CID 172992594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).