2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione

C26H25ClFN5O2 — CID 13365955

IUPAC2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncc(-c3c(F)cccc3Cl)cn2)CC1
InChIInChI=1S/C26H25ClFN5O2/c27-21-8-5-9-22(28)23(21)18-16-29-26(30-17-18)32-14-12-31(13-15-32)10-3-4-11-33-24(34)19-6-1-2-7-20(19)25(33)35/h1-2,5-9,16-17H,3-4,10-15H2
InChIKeyODVAPJHLFGVIND-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.13
Rot. Bonds7

About 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 13365955) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID13365955
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncc(-c3c(F)cccc3Cl)cn2)CC1
InChIInChI=1S/C26H25ClFN5O2/c27-21-8-5-9-22(28)23(21)18-16-29-26(30-17-18)32-14-12-31(13-15-32)10-3-4-11-33-24(34)19-6-1-2-7-20(19)25(33)35/h1-2,5-9,16-17H,3-4,10-15H2
InChIKeyODVAPJHLFGVIND-UHFFFAOYSA-N
XLogP4.13
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.13
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-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione (CID 13365955) is 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncc(-c3c(F)cccc3Cl)cn2)CC1.
What is the InChIKey of 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is ODVAPJHLFGVIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c27-21-8-5-9-22(28)23(21)18-16-29-26(30-17-18)32-14-12-31(13-15-32)10-3-4-11-33-24(34)19-6-1-2-7-20(19)25(33)35/h1-2,5-9,16-17H,3-4,10-15H2.
What are the key properties of 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 493.97 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(2-chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 13365955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).