4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate

C30H34N2O8 — CID 121449796

IUPAC4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C30H34N2O8/c1-4-30(2,3)28(36)39-18-17-38-24(33)15-16-25(34)40-26-23(19-21-11-7-5-8-12-21)27(35)32(29(37)31-26)20-22-13-9-6-10-14-22/h5-14H,4,15-20H2,1-3H3,(H,31,37)
InChIKeyMDHWBZPZUICHML-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.38
Rot. Bonds13

About 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate

4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate (PubChem CID 121449796) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate
PubChem CID121449796
Molecular FormulaC30H34N2O8
Molecular Weight550.61 g/mol
Exact Mass550.23
IUPAC Name4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C30H34N2O8/c1-4-30(2,3)28(36)39-18-17-38-24(33)15-16-25(34)40-26-23(19-21-11-7-5-8-12-21)27(35)32(29(37)31-26)20-22-13-9-6-10-14-22/h5-14H,4,15-20H2,1-3H3,(H,31,37)
InChIKeyMDHWBZPZUICHML-UHFFFAOYSA-N
XLogP3.38
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate (CID 121449796) is 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cc1ccccc1.
What is the InChIKey of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate?
The InChIKey is MDHWBZPZUICHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O8/c1-4-30(2,3)28(36)39-18-17-38-24(33)15-16-25(34)40-26-23(19-21-11-7-5-8-12-21)27(35)32(29(37)31-26)20-22-13-9-6-10-14-22/h5-14H,4,15-20H2,1-3H3,(H,31,37).
What are the key properties of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate?
4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate has a molecular weight of 550.61 g/mol, XLogP of 3.38, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate is sourced from PubChem (CID 121449796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).