2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione

C20H22FN5O2 — CID 19023504

IUPAC2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H22FN5O2/c21-15-13-22-20(23-14-15)25-11-9-24(10-12-25)7-3-4-8-26-18(27)16-5-1-2-6-17(16)19(26)28/h1-2,5-6,13-14H,3-4,7-12H2
InChIKeyOCEMOHOQKHCOSH-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 19023504) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID19023504
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H22FN5O2/c21-15-13-22-20(23-14-15)25-11-9-24(10-12-25)7-3-4-8-26-18(27)16-5-1-2-6-17(16)19(26)28/h1-2,5-6,13-14H,3-4,7-12H2
InChIKeyOCEMOHOQKHCOSH-UHFFFAOYSA-N
XLogP1.81
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 19023504) is 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is OCEMOHOQKHCOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c21-15-13-22-20(23-14-15)25-11-9-24(10-12-25)7-3-4-8-26-18(27)16-5-1-2-6-17(16)19(26)28/h1-2,5-6,13-14H,3-4,7-12H2.
What are the key properties of 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 383.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 19023504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).