ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate

C28H34N2O5 — CID 22137694

IUPACethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
SMILESCCCc1nc(-c2ccccc2)cc(=O)n1CCOc1ccc(CC(OCC)C(=O)OCC)cc1
InChIInChI=1S/C28H34N2O5/c1-4-10-26-29-24(22-11-8-7-9-12-22)20-27(31)30(26)17-18-35-23-15-13-21(14-16-23)19-25(33-5-2)28(32)34-6-3/h7-9,11-16,20,25H,4-6,10,17-19H2,1-3H3
InChIKeyNUJWLXHVPANCLE-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.45
Rot. Bonds13

About ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate (PubChem CID 22137694) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
PubChem CID22137694
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Nameethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
SMILESCCCc1nc(-c2ccccc2)cc(=O)n1CCOc1ccc(CC(OCC)C(=O)OCC)cc1
InChIInChI=1S/C28H34N2O5/c1-4-10-26-29-24(22-11-8-7-9-12-22)20-27(31)30(26)17-18-35-23-15-13-21(14-16-23)19-25(33-5-2)28(32)34-6-3/h7-9,11-16,20,25H,4-6,10,17-19H2,1-3H3
InChIKeyNUJWLXHVPANCLE-UHFFFAOYSA-N
XLogP4.45
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684
2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
CID 18717793
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]propanoate
CID 142176089
ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10228297
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
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168698
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]-2-methylpropanoate
CID 10114840
3-[4-[2-(1-ethyl-6-oxo-4-phenylpyrimidin-2-yl)ethoxy]phenyl]propanoic acid
CID 91417154
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-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate (CID 22137694) is ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate is CCCc1nc(-c2ccccc2)cc(=O)n1CCOc1ccc(CC(OCC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate?
The InChIKey is NUJWLXHVPANCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-10-26-29-24(22-11-8-7-9-12-22)20-27(31)30(26)17-18-35-23-15-13-21(14-16-23)19-25(33-5-2)28(32)34-6-3/h7-9,11-16,20,25H,4-6,10,17-19H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate has a molecular weight of 478.59 g/mol, XLogP of 4.45, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 22137694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).