[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate

C20H23N3O5 — CID 55380062

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
SMILESCCC=CC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O
InChIInChI=1S/C20H23N3O5/c1-3-5-11-16(25)28-13-15(24)17-18(21)23(12-14-9-7-6-8-10-14)20(27)22(4-2)19(17)26/h5-11H,3-4,12-13,21H2,1-2H3
InChIKeyBTNRRDKJWFBMLS-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.35
Rot. Bonds8

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate (PubChem CID 55380062) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
PubChem CID55380062
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
SMILESCCC=CC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O
InChIInChI=1S/C20H23N3O5/c1-3-5-11-16(25)28-13-15(24)17-18(21)23(12-14-9-7-6-8-10-14)20(27)22(4-2)19(17)26/h5-11H,3-4,12-13,21H2,1-2H3
InChIKeyBTNRRDKJWFBMLS-UHFFFAOYSA-N
XLogP1.35
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(6-Amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate
CID 2112806
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 4427401
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6278116
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2352044
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2392762
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 2482947
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 6523745
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2449420
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4244537
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 5823629
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687482
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 24981189

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate (CID 55380062) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate is CCC=CC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate?
The InChIKey is BTNRRDKJWFBMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-5-11-16(25)28-13-15(24)17-18(21)23(12-14-9-7-6-8-10-14)20(27)22(4-2)19(17)26/h5-11H,3-4,12-13,21H2,1-2H3.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate is sourced from PubChem (CID 55380062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).