[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate

C25H28N4O5 — CID 55524229

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
SMILESCC(OC(=O)COc1ccc2oc3c(c2c1)CCCC3)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H28N4O5/c1-17(24(31)28-11-13-29(14-12-28)25-26-9-4-10-27-25)33-23(30)16-32-18-7-8-22-20(15-18)19-5-2-3-6-21(19)34-22/h4,7-10,15,17H,2-3,5-6,11-14,16H2,1H3
InChIKeyGOTURLJJZSYCIO-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.76
Rot. Bonds6

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate (PubChem CID 55524229) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
PubChem CID55524229
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
SMILESCC(OC(=O)COc1ccc2oc3c(c2c1)CCCC3)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H28N4O5/c1-17(24(31)28-11-13-29(14-12-28)25-26-9-4-10-27-25)33-23(30)16-32-18-7-8-22-20(15-18)19-5-2-3-6-21(19)34-22/h4,7-10,15,17H,2-3,5-6,11-14,16H2,1H3
InChIKeyGOTURLJJZSYCIO-UHFFFAOYSA-N
XLogP2.76
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55523322
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 9048368
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55525851
(2-amino-2-oxo-1-phenylethyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 43038915
N-methyl-N-propan-2-yl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 78843878
N,N-dimethyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46652492
pyridin-3-ylmethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 71944710
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 31155237
N-(pyridin-2-ylmethyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 8880601
N-[2-[[2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetyl]amino]phenyl]pyrrolidine-1-carboxamide
CID 55737258
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55540430

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate (CID 55524229) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate is CC(OC(=O)COc1ccc2oc3c(c2c1)CCCC3)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The InChIKey is GOTURLJJZSYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-17(24(31)28-11-13-29(14-12-28)25-26-9-4-10-27-25)33-23(30)16-32-18-7-8-22-20(15-18)19-5-2-3-6-21(19)34-22/h4,7-10,15,17H,2-3,5-6,11-14,16H2,1H3.
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate has a molecular weight of 464.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate is sourced from PubChem (CID 55524229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).