2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one

C25H28N2O3 — CID 18717793

IUPAC2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
SMILESCCc1nc(-c2ccccc2)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1
InChIInChI=1S/C25H28N2O3/c1-4-24-26-23(21-8-6-5-7-9-21)17-25(29)27(24)14-15-30-22-12-10-20(11-13-22)16-18(2)19(3)28/h5-13,17-18H,4,14-16H2,1-3H3
InChIKeyXLIOBYVNHKOMOB-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.32
Rot. Bonds9

About 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one

2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one (PubChem CID 18717793) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
PubChem CID18717793
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
SMILESCCc1nc(-c2ccccc2)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1
InChIInChI=1S/C25H28N2O3/c1-4-24-26-23(21-8-6-5-7-9-21)17-25(29)27(24)14-15-30-22-12-10-20(11-13-22)16-18(2)19(3)28/h5-13,17-18H,4,14-16H2,1-3H3
InChIKeyXLIOBYVNHKOMOB-UHFFFAOYSA-N
XLogP4.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 18717810
3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 18717814
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]propanoate
CID 142176089
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]-2-methylpropanoate
CID 10114840
ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10139661
ethyl (2S)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10161873
3-[4-[2-(1-ethyl-6-oxo-4-phenylpyrimidin-2-yl)ethoxy]phenyl]propanoic acid
CID 91417154
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine
CID 10208751
lithium;2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;hydride
CID 173233745
3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
CID 23591487
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one (CID 18717793) is 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one is CCc1nc(-c2ccccc2)cc(=O)n1CCOc1ccc(CC(C)C(C)=O)cc1.
What is the InChIKey of 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one?
The InChIKey is XLIOBYVNHKOMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-24-26-23(21-8-6-5-7-9-21)17-25(29)27(24)14-15-30-22-12-10-20(11-13-22)16-18(2)19(3)28/h5-13,17-18H,4,14-16H2,1-3H3.
What are the key properties of 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one?
2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one has a molecular weight of 404.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 18717793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).