4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate

C35H36N2O8 — CID 121449813

IUPAC4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)C(=O)OCCOC(=O)CCC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C35H36N2O8/c1-3-25(2)34(41)44-22-21-43-30(38)19-20-31(39)45-33-29(23-26-13-7-4-8-14-26)32(40)36(24-27-15-9-5-10-16-27)35(42)37(33)28-17-11-6-12-18-28/h4-18,25H,3,19-24H2,1-2H3
InChIKeyKZQIVCPRVXGSMD-UHFFFAOYSA-N
MW612.68 g/mol
LogP4.46
Rot. Bonds14

About 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate

4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate (PubChem CID 121449813) has the molecular formula C35H36N2O8 and a molecular weight of 612.68 g/mol. Its IUPAC name is 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
PubChem CID121449813
Molecular FormulaC35H36N2O8
Molecular Weight612.68 g/mol
Exact Mass612.25
IUPAC Name4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)C(=O)OCCOC(=O)CCC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C35H36N2O8/c1-3-25(2)34(41)44-22-21-43-30(38)19-20-31(39)45-33-29(23-26-13-7-4-8-14-26)32(40)36(24-27-15-9-5-10-16-27)35(42)37(33)28-17-11-6-12-18-28/h4-18,25H,3,19-24H2,1-2H3
InChIKeyKZQIVCPRVXGSMD-UHFFFAOYSA-N
XLogP4.46
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.68
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate (CID 121449813) is 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate is CCC(C)C(=O)OCCOC(=O)CCC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The InChIKey is KZQIVCPRVXGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O8/c1-3-25(2)34(41)44-22-21-43-30(38)19-20-31(39)45-33-29(23-26-13-7-4-8-14-26)32(40)36(24-27-15-9-5-10-16-27)35(42)37(33)28-17-11-6-12-18-28/h4-18,25H,3,19-24H2,1-2H3.
What are the key properties of 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate has a molecular weight of 612.68 g/mol, XLogP of 4.46, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate is sourced from PubChem (CID 121449813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).