3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one

C17H22N2O3 — CID 86786950

IUPAC3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one
SMILESCCc1ccc(OCC(O)Cn2cnc(C)c(C)c2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-4-14-5-7-16(8-6-14)22-10-15(20)9-19-11-18-13(3)12(2)17(19)21/h5-8,11,15,20H,4,9-10H2,1-3H3
InChIKeyZLOOFANICDILIU-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.86
Rot. Bonds6

About 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one

3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 86786950) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one
PubChem CID86786950
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one
SMILESCCc1ccc(OCC(O)Cn2cnc(C)c(C)c2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-4-14-5-7-16(8-6-14)22-10-15(20)9-19-11-18-13(3)12(2)17(19)21/h5-8,11,15,20H,4,9-10H2,1-3H3
InChIKeyZLOOFANICDILIU-UHFFFAOYSA-N
XLogP1.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one (CID 86786950) is 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one is CCc1ccc(OCC(O)Cn2cnc(C)c(C)c2=O)cc1.
What is the InChIKey of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is ZLOOFANICDILIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-14-5-7-16(8-6-14)22-10-15(20)9-19-11-18-13(3)12(2)17(19)21/h5-8,11,15,20H,4,9-10H2,1-3H3.
What are the key properties of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one?
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 302.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 86786950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).