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

C25H27N5O6 — CID 25163656

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
SMILESCCN(C(=O)COC(=O)CNC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N5O6/c1-3-29(19(31)15-36-20(32)13-27-23(33)18-11-9-16(2)10-12-18)21-22(26)30(25(35)28-24(21)34)14-17-7-5-4-6-8-17/h4-12H,3,13-15,26H2,1-2H3,(H,27,33)(H,28,34,35)
InChIKeyXXKMJVLGJRYXIF-UHFFFAOYSA-N
MW493.52 g/mol
LogP0.80
Rot. Bonds9

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 25163656) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
PubChem CID25163656
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
SMILESCCN(C(=O)COC(=O)CNC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N5O6/c1-3-29(19(31)15-36-20(32)13-27-23(33)18-11-9-16(2)10-12-18)21-22(26)30(25(35)28-24(21)34)14-17-7-5-4-6-8-17/h4-12H,3,13-15,26H2,1-2H3,(H,27,33)(H,28,34,35)
InChIKeyXXKMJVLGJRYXIF-UHFFFAOYSA-N
XLogP0.80
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

RO-0506997
CID 10277800
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-benzamidoacetate
CID 3448368
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 2-benzamidoacetate
CID 8900672
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylnaphthalene-2-carboxamide
CID 2547125
(2-Benzamido-2-oxoethyl) 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2566738
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2997708
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3,5-dimethylbenzamide
CID 4791722
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 16533034
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 16533888
[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-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 24979030
(2-Benzamido-2-oxoethyl) 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 24979102

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (CID 25163656) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)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] 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is XXKMJVLGJRYXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-3-29(19(31)15-36-20(32)13-27-23(33)18-11-9-16(2)10-12-18)21-22(26)30(25(35)28-24(21)34)14-17-7-5-4-6-8-17/h4-12H,3,13-15,26H2,1-2H3,(H,27,33)(H,28,34,35).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 493.52 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 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] 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 25163656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).