[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C23H21FN4O5 — CID 24687738

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H21FN4O5/c1-27(18(29)14-33-19(30)12-9-15-7-10-17(24)11-8-15)20-21(25)28(23(32)26-22(20)31)13-16-5-3-2-4-6-16/h2-12H,13-14,25H2,1H3,(H,26,31,32)/b12-9+
InChIKeyXPQFDCJBLZDFCM-FMIVXFBMSA-N
MW452.44 g/mol
LogP1.53
Rot. Bonds7

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 24687738) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID24687738
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H21FN4O5/c1-27(18(29)14-33-19(30)12-9-15-7-10-17(24)11-8-15)20-21(25)28(23(32)26-22(20)31)13-16-5-3-2-4-6-16/h2-12H,13-14,25H2,1H3,(H,26,31,32)/b12-9+
InChIKeyXPQFDCJBLZDFCM-FMIVXFBMSA-N
XLogP1.53
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 16249897
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 16548946
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 24687426
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24687871
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 24980941
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 25102503
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 25163656
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629715
[2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2448446
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 2462596
[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2447772
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 2558908

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 24687738) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CN(C(=O)COC(=O)/C=C/c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is XPQFDCJBLZDFCM-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-27(18(29)14-33-19(30)12-9-15-7-10-17(24)11-8-15)20-21(25)28(23(32)26-22(20)31)13-16-5-3-2-4-6-16/h2-12H,13-14,25H2,1H3,(H,26,31,32)/b12-9+.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 452.44 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 24687738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).