2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide

C20H24N4O5 — CID 90492281

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
SMILESCc1nc(OCCNC(=O)COc2ccc3c(c2)OCO3)cc(N2CCCC2)n1
InChIInChI=1S/C20H24N4O5/c1-14-22-18(24-7-2-3-8-24)11-20(23-14)26-9-6-21-19(25)12-27-15-4-5-16-17(10-15)29-13-28-16/h4-5,10-11H,2-3,6-9,12-13H2,1H3,(H,21,25)
InChIKeyVLYUWALMHROGFS-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.69
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide

2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide (PubChem CID 90492281) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
PubChem CID90492281
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
SMILESCc1nc(OCCNC(=O)COc2ccc3c(c2)OCO3)cc(N2CCCC2)n1
InChIInChI=1S/C20H24N4O5/c1-14-22-18(24-7-2-3-8-24)11-20(23-14)26-9-6-21-19(25)12-27-15-4-5-16-17(10-15)29-13-28-16/h4-5,10-11H,2-3,6-9,12-13H2,1H3,(H,21,25)
InChIKeyVLYUWALMHROGFS-UHFFFAOYSA-N
XLogP1.69
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90492141
N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-pyridin-3-yloxyacetamide
CID 90492056
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 90492162
2-(4-acetylphenoxy)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]acetamide
CID 55747511
2-(3-methylphenyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90492143
2-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122293902
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 55747351
4-butoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491896
2-(1,3-benzodioxol-5-yloxy)-N-(6-piperidin-1-ylpyrimidin-4-yl)acetamide
CID 90544517
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]cyclobutanecarboxamide
CID 90492360
2,4-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491866
2-(2-fluorophenoxy)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90491762

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide (CID 90492281) is 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide is Cc1nc(OCCNC(=O)COc2ccc3c(c2)OCO3)cc(N2CCCC2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide?
The InChIKey is VLYUWALMHROGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-14-22-18(24-7-2-3-8-24)11-20(23-14)26-9-6-21-19(25)12-27-15-4-5-16-17(10-15)29-13-28-16/h4-5,10-11H,2-3,6-9,12-13H2,1H3,(H,21,25).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide?
2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide has a molecular weight of 400.44 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide is sourced from PubChem (CID 90492281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).