tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C25H26N2O4 — CID 102204780

IUPACtert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H26N2O4/c1-25(2,3)31-22(28)15-14-21-18-26(16-19-10-6-4-7-11-19)24(30)27(23(21)29)17-20-12-8-5-9-13-20/h4-15,18H,16-17H2,1-3H3/b15-14+
InChIKeySUEKOUHZJAULPG-CCEZHUSRSA-N
MW418.49 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 102204780) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID102204780
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nametert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H26N2O4/c1-25(2,3)31-22(28)15-14-21-18-26(16-19-10-6-4-7-11-19)24(30)27(23(21)29)17-20-12-8-5-9-13-20/h4-15,18H,16-17H2,1-3H3/b15-14+
InChIKeySUEKOUHZJAULPG-CCEZHUSRSA-N
XLogP3.46
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 102204780) is tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is SUEKOUHZJAULPG-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-25(2,3)31-22(28)15-14-21-18-26(16-19-10-6-4-7-11-19)24(30)27(23(21)29)17-20-12-8-5-9-13-20/h4-15,18H,16-17H2,1-3H3/b15-14+.
What are the key properties of tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 102204780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).