[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C26H26N4O5 — CID 55386308

IUPAC[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCc1cccc(CN2CCN(C(=O)COC(=O)Cn3cnc4c(oc5ccccc54)c3=O)CC2)c1
InChIInChI=1S/C26H26N4O5/c1-18-5-4-6-19(13-18)14-28-9-11-29(12-10-28)22(31)16-34-23(32)15-30-17-27-24-20-7-2-3-8-21(20)35-25(24)26(30)33/h2-8,13,17H,9-12,14-16H2,1H3
InChIKeyZBBSKPUCWUXRDA-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.34
Rot. Bonds6

About [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 55386308) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID55386308
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCc1cccc(CN2CCN(C(=O)COC(=O)Cn3cnc4c(oc5ccccc54)c3=O)CC2)c1
InChIInChI=1S/C26H26N4O5/c1-18-5-4-6-19(13-18)14-28-9-11-29(12-10-28)22(31)16-34-23(32)15-30-17-27-24-20-7-2-3-8-21(20)35-25(24)26(30)33/h2-8,13,17H,9-12,14-16H2,1H3
InChIKeyZBBSKPUCWUXRDA-UHFFFAOYSA-N
XLogP2.34
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6,8-dichloro-3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 32763317
3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 37399519
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821949
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821953
3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119545425
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547374
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55356237
N-(1-benzylpiperidin-4-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26736638
tert-butyl N-[1-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]carbamate
CID 55736228
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
[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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 55386308) is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is Cc1cccc(CN2CCN(C(=O)COC(=O)Cn3cnc4c(oc5ccccc54)c3=O)CC2)c1.
What is the InChIKey of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is ZBBSKPUCWUXRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-18-5-4-6-19(13-18)14-28-9-11-29(12-10-28)22(31)16-34-23(32)15-30-17-27-24-20-7-2-3-8-21(20)35-25(24)26(30)33/h2-8,13,17H,9-12,14-16H2,1H3.
What are the key properties of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 474.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55386308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).