3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one

C13H11ClN2O2 — CID 70414079

IUPAC3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one
SMILESO=C(CCOc1cccc(Cl)c1)c1cncnc1
InChIInChI=1S/C13H11ClN2O2/c14-11-2-1-3-12(6-11)18-5-4-13(17)10-7-15-9-16-8-10/h1-3,6-9H,4-5H2
InChIKeyDBNVHKYSLLMRIJ-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.78
Rot. Bonds5

About 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one

3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one (PubChem CID 70414079) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one
PubChem CID70414079
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one
SMILESO=C(CCOc1cccc(Cl)c1)c1cncnc1
InChIInChI=1S/C13H11ClN2O2/c14-11-2-1-3-12(6-11)18-5-4-13(17)10-7-15-9-16-8-10/h1-3,6-9H,4-5H2
InChIKeyDBNVHKYSLLMRIJ-UHFFFAOYSA-N
XLogP2.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenoxy)-3-methyl-1-pyrimidin-5-ylbutan-1-one
CID 70413513
3-(3-chlorophenoxy)propanamide
CID 23512799
CID 131885829
CID 131885829
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
1-(5-methyl-3-pyridinyl)-3-phenoxypropan-1-one
CID 115373880
3-(3-chlorophenoxy)-N-(5-methyl-2-pyridinyl)propanamide
CID 47325752
2,6-dichloro-N-[2-(3-chlorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 78819673
5-(3-chlorophenoxy)pentanehydrazide
CID 63575491
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one
CID 54971804

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one (CID 70414079) is 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one is O=C(CCOc1cccc(Cl)c1)c1cncnc1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one?
The InChIKey is DBNVHKYSLLMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-11-2-1-3-12(6-11)18-5-4-13(17)10-7-15-9-16-8-10/h1-3,6-9H,4-5H2.
What are the key properties of 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one?
3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one has a molecular weight of 262.70 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 70414079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).