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

C29H32N2O8 — CID 121449807

IUPAC4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C29H32N2O8/c1-3-20(2)28(35)38-17-16-37-24(32)14-15-25(33)39-26-23(18-21-10-6-4-7-11-21)27(34)31(29(36)30-26)19-22-12-8-5-9-13-22/h4-13,20H,3,14-19H2,1-2H3,(H,30,36)
InChIKeySOLCSCMAEZOXGF-UHFFFAOYSA-N
MW536.58 g/mol
LogP2.99
Rot. Bonds13

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

4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate (PubChem CID 121449807) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
PubChem CID121449807
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C29H32N2O8/c1-3-20(2)28(35)38-17-16-37-24(32)14-15-25(33)39-26-23(18-21-10-6-4-7-11-21)27(34)31(29(36)30-26)19-22-12-8-5-9-13-22/h4-13,20H,3,14-19H2,1-2H3,(H,30,36)
InChIKeySOLCSCMAEZOXGF-UHFFFAOYSA-N
XLogP2.99
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 52.99
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-methylbutanoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate (CID 121449807) is 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate is CCC(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-methylbutanoyloxy)ethyl] butanedioate?
The InChIKey is SOLCSCMAEZOXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-3-20(2)28(35)38-17-16-37-24(32)14-15-25(33)39-26-23(18-21-10-6-4-7-11-21)27(34)31(29(36)30-26)19-22-12-8-5-9-13-22/h4-13,20H,3,14-19H2,1-2H3,(H,30,36).
What are the key properties of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate has a molecular weight of 536.58 g/mol, XLogP of 2.99, 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-methylbutanoyloxy)ethyl] butanedioate is sourced from PubChem (CID 121449807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).