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

C28H30N2O8 — CID 121449827

IUPAC4-O-(3-benzyl-2,4-dioxo-5-phenyl-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)c1-c1ccccc1
InChIInChI=1S/C28H30N2O8/c1-3-19(2)27(34)37-17-16-36-22(31)14-15-23(32)38-25-24(21-12-8-5-9-13-21)26(33)30(28(35)29-25)18-20-10-6-4-7-11-20/h4-13,19H,3,14-18H2,1-2H3,(H,29,35)
InChIKeyPUPJSIYIBXYEOF-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.07
Rot. Bonds12

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

4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate (PubChem CID 121449827) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
PubChem CID121449827
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name4-O-(3-benzyl-2,4-dioxo-5-phenyl-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)c1-c1ccccc1
InChIInChI=1S/C28H30N2O8/c1-3-19(2)27(34)37-17-16-36-22(31)14-15-23(32)38-25-24(21-12-8-5-9-13-21)26(33)30(28(35)29-25)18-20-10-6-4-7-11-20/h4-13,19H,3,14-18H2,1-2H3,(H,29,35)
InChIKeyPUPJSIYIBXYEOF-UHFFFAOYSA-N
XLogP3.07
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.07
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-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate (CID 121449827) is 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-(3-benzyl-2,4-dioxo-5-phenyl-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)c1-c1ccccc1.
What is the InChIKey of 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The InChIKey is PUPJSIYIBXYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-3-19(2)27(34)37-17-16-36-22(31)14-15-23(32)38-25-24(21-12-8-5-9-13-21)26(33)30(28(35)29-25)18-20-10-6-4-7-11-20/h4-13,19H,3,14-18H2,1-2H3,(H,29,35).
What are the key properties of 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate has a molecular weight of 522.55 g/mol, XLogP of 3.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate is sourced from PubChem (CID 121449827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).