[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate

C23H22N4O6 — CID 25163304

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N4O6/c1-2-26(18(29)14-33-22(31)17-10-8-16(13-28)9-11-17)19-20(24)27(23(32)25-21(19)30)12-15-6-4-3-5-7-15/h3-11,13H,2,12,14,24H2,1H3,(H,25,30,32)
InChIKeyBCXHCVOFVBYNPG-UHFFFAOYSA-N
MW450.45 g/mol
LogP1.19
Rot. Bonds8

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 25163304) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate
PubChem CID25163304
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N4O6/c1-2-26(18(29)14-33-22(31)17-10-8-16(13-28)9-11-17)19-20(24)27(23(32)25-21(19)30)12-15-6-4-3-5-7-15/h3-11,13H,2,12,14,24H2,1H3,(H,25,30,32)
InChIKeyBCXHCVOFVBYNPG-UHFFFAOYSA-N
XLogP1.19
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 2528685
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate
CID 4853647
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 4853648
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate
CID 4853650
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 24818118
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24979025
[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)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 25163656
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 25163816
Methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
CID 2111186
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate
CID 2651037

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate (CID 25163304) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate is CCN(C(=O)COC(=O)c1ccc(C=O)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)-ethylamino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is BCXHCVOFVBYNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-2-26(18(29)14-33-22(31)17-10-8-16(13-28)9-11-17)19-20(24)27(23(32)25-21(19)30)12-15-6-4-3-5-7-15/h3-11,13H,2,12,14,24H2,1H3,(H,25,30,32).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 450.45 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 25163304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).