ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate

C32H32N2O4 — CID 155674084

IUPACethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate
SMILESCCOC(=O)CCCc1c(/C=C/c2ccccc2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C32H32N2O4/c1-2-38-30(35)20-12-19-28-29(22-21-25-13-6-3-7-14-25)33(23-26-15-8-4-9-16-26)32(37)34(31(28)36)24-27-17-10-5-11-18-27/h3-11,13-18,21-22H,2,12,19-20,23-24H2,1H3/b22-21+
InChIKeyCASSZTRHXUCAEJ-QURGRASLSA-N
MW508.62 g/mol
LogP5.16
Rot. Bonds11

About ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate

ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate (PubChem CID 155674084) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate
PubChem CID155674084
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Nameethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate
SMILESCCOC(=O)CCCc1c(/C=C/c2ccccc2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C32H32N2O4/c1-2-38-30(35)20-12-19-28-29(22-21-25-13-6-3-7-14-25)33(23-26-15-8-4-9-16-26)32(37)34(31(28)36)24-27-17-10-5-11-18-27/h3-11,13-18,21-22H,2,12,19-20,23-24H2,1H3/b22-21+
InChIKeyCASSZTRHXUCAEJ-QURGRASLSA-N
XLogP5.16
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate
CID 91383142
4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid
CID 175076443
ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 805490
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate
CID 102172234
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 2-[2-methyl-6-oxo-4-[(Z)-2-phenylethenyl]-1-pyridinyl]acetate
CID 70023589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate?
The IUPAC name of ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate (CID 155674084) is ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate.
What is the SMILES notation for ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate?
The canonical SMILES for ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate is CCOC(=O)CCCc1c(/C=C/c2ccccc2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate?
The InChIKey is CASSZTRHXUCAEJ-QURGRASLSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-2-38-30(35)20-12-19-28-29(22-21-25-13-6-3-7-14-25)33(23-26-15-8-4-9-16-26)32(37)34(31(28)36)24-27-17-10-5-11-18-27/h3-11,13-18,21-22H,2,12,19-20,23-24H2,1H3/b22-21+.
What are the key properties of ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate?
ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate has a molecular weight of 508.62 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate is sourced from PubChem (CID 155674084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).