2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H21N5O3 — CID 17425172

IUPAC2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N5O3/c24-15(12-23-16(25)13-4-1-2-5-14(13)17(23)26)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-3,6-7,13-14H,4-5,8-12H2
InChIKeyHEQLVHWFJAIBNZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.08
Rot. Bonds3

About 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 17425172) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID17425172
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N5O3/c24-15(12-23-16(25)13-4-1-2-5-14(13)17(23)26)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-3,6-7,13-14H,4-5,8-12H2
InChIKeyHEQLVHWFJAIBNZ-UHFFFAOYSA-N
XLogP0.08
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 17425172) is 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HEQLVHWFJAIBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-15(12-23-16(25)13-4-1-2-5-14(13)17(23)26)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-3,6-7,13-14H,4-5,8-12H2.
What are the key properties of 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 355.40 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 17425172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).