5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C28H30BClF3N3O4 — CID 178136604

IUPAC5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCC1(C)OB(c2ccc(COc3cnc(CN4Cc5ccccc5C4)n(CC(F)(F)F)c3=O)cc2Cl)OC1(C)C
InChIInChI=1S/C28H30BClF3N3O4/c1-26(2)27(3,4)40-29(39-26)21-10-9-18(11-22(21)30)16-38-23-12-34-24(36(25(23)37)17-28(31,32)33)15-35-13-19-7-5-6-8-20(19)14-35/h5-12H,13-17H2,1-4H3
InChIKeyGBWKXIUINXFSCZ-UHFFFAOYSA-N
MW575.82 g/mol
LogP4.85
Rot. Bonds7

About 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 178136604) has the molecular formula C28H30BClF3N3O4 and a molecular weight of 575.82 g/mol. Its IUPAC name is 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID178136604
Molecular FormulaC28H30BClF3N3O4
Molecular Weight575.82 g/mol
Exact Mass575.20
IUPAC Name5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCC1(C)OB(c2ccc(COc3cnc(CN4Cc5ccccc5C4)n(CC(F)(F)F)c3=O)cc2Cl)OC1(C)C
InChIInChI=1S/C28H30BClF3N3O4/c1-26(2)27(3,4)40-29(39-26)21-10-9-18(11-22(21)30)16-38-23-12-34-24(36(25(23)37)17-28(31,32)33)15-35-13-19-7-5-6-8-20(19)14-35/h5-12H,13-17H2,1-4H3
InChIKeyGBWKXIUINXFSCZ-UHFFFAOYSA-N
XLogP4.85
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.82
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 178136604) is 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is CC1(C)OB(c2ccc(COc3cnc(CN4Cc5ccccc5C4)n(CC(F)(F)F)c3=O)cc2Cl)OC1(C)C.
What is the InChIKey of 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is GBWKXIUINXFSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BClF3N3O4/c1-26(2)27(3,4)40-29(39-26)21-10-9-18(11-22(21)30)16-38-23-12-34-24(36(25(23)37)17-28(31,32)33)15-35-13-19-7-5-6-8-20(19)14-35/h5-12H,13-17H2,1-4H3.
What are the key properties of 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 575.82 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 178136604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).