tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate

C20H27N3O4 — CID 15817341

IUPACtert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate
SMILESCc1cn(CCN(CC(=O)OC(C)(C)C)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N3O4/c1-15-12-23(19(26)21-18(15)25)11-10-22(13-16-8-6-5-7-9-16)14-17(24)27-20(2,3)4/h5-9,12H,10-11,13-14H2,1-4H3,(H,21,25,26)
InChIKeyUJBSTRHXDKIIDY-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.69
Rot. Bonds7

About tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate

tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate (PubChem CID 15817341) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate
PubChem CID15817341
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate
SMILESCc1cn(CCN(CC(=O)OC(C)(C)C)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N3O4/c1-15-12-23(19(26)21-18(15)25)11-10-22(13-16-8-6-5-7-9-16)14-17(24)27-20(2,3)4/h5-9,12H,10-11,13-14H2,1-4H3,(H,21,25,26)
InChIKeyUJBSTRHXDKIIDY-UHFFFAOYSA-N
XLogP1.69
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312
ethyl 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 86595832
benzyl N-[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 102123003
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 71657262
tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622792
tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
CID 171748821
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 165439269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate (CID 15817341) is tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate is Cc1cn(CCN(CC(=O)OC(C)(C)C)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate?
The InChIKey is UJBSTRHXDKIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-15-12-23(19(26)21-18(15)25)11-10-22(13-16-8-6-5-7-9-16)14-17(24)27-20(2,3)4/h5-9,12H,10-11,13-14H2,1-4H3,(H,21,25,26).
What are the key properties of tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate?
tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate has a molecular weight of 373.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]acetate is sourced from PubChem (CID 15817341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).