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

C26H30N4O6 — CID 24818118

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C26H30N4O6/c1-3-20(19-12-8-5-9-13-19)25(33)36-17-21(31)29(14-15-35-2)22-23(27)30(26(34)28-24(22)32)16-18-10-6-4-7-11-18/h4-13,20H,3,14-17,27H2,1-2H3,(H,28,32,34)
InChIKeyMLBRJGIRSWWFGW-UHFFFAOYSA-N
MW494.55 g/mol
LogP1.88
Rot. Bonds11

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate (PubChem CID 24818118) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate
PubChem CID24818118
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C26H30N4O6/c1-3-20(19-12-8-5-9-13-19)25(33)36-17-21(31)29(14-15-35-2)22-23(27)30(26(34)28-24(22)32)16-18-10-6-4-7-11-18/h4-13,20H,3,14-17,27H2,1-2H3,(H,28,32,34)
InChIKeyMLBRJGIRSWWFGW-UHFFFAOYSA-N
XLogP1.88
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26120760
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 24980467
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894400
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 27640793
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 24688003
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-cyclopentyl-N-(2-methoxyethyl)propanamide
CID 26120762
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(4-methylphenoxy)propanamide
CID 29297824
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27147187
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 31905577
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate (CID 24818118) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is MLBRJGIRSWWFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-3-20(19-12-8-5-9-13-19)25(33)36-17-21(31)29(14-15-35-2)22-23(27)30(26(34)28-24(22)32)16-18-10-6-4-7-11-18/h4-13,20H,3,14-17,27H2,1-2H3,(H,28,32,34).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 494.55 g/mol, XLogP of 1.88, 11 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)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 24818118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).