2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione

C21H19ClN4O2 — CID 90051784

IUPAC2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC#Cc1cnc(Cl)nc1N1CCCC1
InChIInChI=1S/C21H19ClN4O2/c22-21-23-14-15(18(24-21)25-11-6-7-12-25)8-2-1-5-13-26-19(27)16-9-3-4-10-17(16)20(26)28/h3-4,9-10,14H,1,5-7,11-13H2
InChIKeyGBSNFAXDLOILLG-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.16
Rot. Bonds4

About 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione

2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione (PubChem CID 90051784) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione
PubChem CID90051784
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC#Cc1cnc(Cl)nc1N1CCCC1
InChIInChI=1S/C21H19ClN4O2/c22-21-23-14-15(18(24-21)25-11-6-7-12-25)8-2-1-5-13-26-19(27)16-9-3-4-10-17(16)20(26)28/h3-4,9-10,14H,1,5-7,11-13H2
InChIKeyGBSNFAXDLOILLG-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione (CID 90051784) is 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCC#Cc1cnc(Cl)nc1N1CCCC1.
What is the InChIKey of 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione?
The InChIKey is GBSNFAXDLOILLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c22-21-23-14-15(18(24-21)25-11-6-7-12-25)8-2-1-5-13-26-19(27)16-9-3-4-10-17(16)20(26)28/h3-4,9-10,14H,1,5-7,11-13H2.
What are the key properties of 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione?
2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione has a molecular weight of 394.86 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-4-pyrrolidin-1-ylpyrimidin-5-yl)pent-4-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 90051784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).