[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C25H25N3O5 — CID 46821949

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C25H25N3O5/c1-25(2,3)28(13-17-9-5-4-6-10-17)20(29)15-32-21(30)14-27-16-26-22-18-11-7-8-12-19(18)33-23(22)24(27)31/h4-12,16H,13-15H2,1-3H3
InChIKeyKRGODUWEVDPEBS-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.51
Rot. Bonds6

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 46821949) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID46821949
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C25H25N3O5/c1-25(2,3)28(13-17-9-5-4-6-10-17)20(29)15-32-21(30)14-27-16-26-22-18-11-7-8-12-19(18)33-23(22)24(27)31/h4-12,16H,13-15H2,1-3H3
InChIKeyKRGODUWEVDPEBS-UHFFFAOYSA-N
XLogP3.51
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate with MolForge

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Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821953
methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55513165
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547374
(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24578066
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386308
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55481466
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46822059
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547134
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386237
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24648893
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 46649178

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 46821949) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is KRGODUWEVDPEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-25(2,3)28(13-17-9-5-4-6-10-17)20(29)15-32-21(30)14-27-16-26-22-18-11-7-8-12-19(18)33-23(22)24(27)31/h4-12,16H,13-15H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 447.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 46821949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).