[4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate

C33H34N2O6 — CID 121449824

IUPAC[4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C33H34N2O6/c1-3-24(2)32(38)40-21-13-20-29(36)41-31-28(22-25-14-7-4-8-15-25)30(37)34(23-26-16-9-5-10-17-26)33(39)35(31)27-18-11-6-12-19-27/h4-12,14-19,24H,3,13,20-23H2,1-2H3
InChIKeyIXMUMLQZLOBGBN-UHFFFAOYSA-N
MW554.64 g/mol
LogP4.91
Rot. Bonds12

About [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate

[4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate (PubChem CID 121449824) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate
PubChem CID121449824
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Name[4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C33H34N2O6/c1-3-24(2)32(38)40-21-13-20-29(36)41-31-28(22-25-14-7-4-8-15-25)30(37)34(23-26-16-9-5-10-17-26)33(39)35(31)27-18-11-6-12-19-27/h4-12,14-19,24H,3,13,20-23H2,1-2H3
InChIKeyIXMUMLQZLOBGBN-UHFFFAOYSA-N
XLogP4.91
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate?
The IUPAC name of [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate (CID 121449824) is [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate.
What is the SMILES notation for [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate?
The canonical SMILES for [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate is CCC(C)C(=O)OCCCC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate?
The InChIKey is IXMUMLQZLOBGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-3-24(2)32(38)40-21-13-20-29(36)41-31-28(22-25-14-7-4-8-15-25)30(37)34(23-26-16-9-5-10-17-26)33(39)35(31)27-18-11-6-12-19-27/h4-12,14-19,24H,3,13,20-23H2,1-2H3.
What are the key properties of [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate?
[4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate has a molecular weight of 554.64 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxy-4-oxobutyl] 2-methylbutanoate is sourced from PubChem (CID 121449824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).