2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione

C30H22FN5O4 — CID 90052376

IUPAC2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cc(-c2cnc(Nc3cccc(F)c3)nc2OCc2ccccc2)no1
InChIInChI=1S/C30H22FN5O4/c31-20-9-6-10-21(15-20)33-30-32-17-25(27(34-30)39-18-19-7-2-1-3-8-19)26-16-22(40-35-26)13-14-36-28(37)23-11-4-5-12-24(23)29(36)38/h1-12,15-17H,13-14,18H2,(H,32,33,34)
InChIKeyGLKJVYNVSSBPFP-UHFFFAOYSA-N
MW535.54 g/mol
LogP5.43
Rot. Bonds9

About 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione

2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 90052376) has the molecular formula C30H22FN5O4 and a molecular weight of 535.54 g/mol. Its IUPAC name is 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID90052376
Molecular FormulaC30H22FN5O4
Molecular Weight535.54 g/mol
Exact Mass535.17
IUPAC Name2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cc(-c2cnc(Nc3cccc(F)c3)nc2OCc2ccccc2)no1
InChIInChI=1S/C30H22FN5O4/c31-20-9-6-10-21(15-20)33-30-32-17-25(27(34-30)39-18-19-7-2-1-3-8-19)26-16-22(40-35-26)13-14-36-28(37)23-11-4-5-12-24(23)29(36)38/h1-12,15-17H,13-14,18H2,(H,32,33,34)
InChIKeyGLKJVYNVSSBPFP-UHFFFAOYSA-N
XLogP5.43
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione (CID 90052376) is 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1cc(-c2cnc(Nc3cccc(F)c3)nc2OCc2ccccc2)no1.
What is the InChIKey of 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is GLKJVYNVSSBPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O4/c31-20-9-6-10-21(15-20)33-30-32-17-25(27(34-30)39-18-19-7-2-1-3-8-19)26-16-22(40-35-26)13-14-36-28(37)23-11-4-5-12-24(23)29(36)38/h1-12,15-17H,13-14,18H2,(H,32,33,34).
What are the key properties of 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 535.54 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 90052376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).