5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C18H23BN2O3 — CID 66634797

IUPAC5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCCOc1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)nc1
InChIInChI=1S/C18H23BN2O3/c1-6-22-15-11-20-16(21-12-15)13-8-7-9-14(10-13)19-23-17(2,3)18(4,5)24-19/h7-12H,6H2,1-5H3
InChIKeyFOBNAJPOFAINSI-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.84
Rot. Bonds4

About 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 66634797) has the molecular formula C18H23BN2O3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID66634797
Molecular FormulaC18H23BN2O3
Molecular Weight326.21 g/mol
Exact Mass326.18
IUPAC Name5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCCOc1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)nc1
InChIInChI=1S/C18H23BN2O3/c1-6-22-15-11-20-16(21-12-15)13-8-7-9-14(10-13)19-23-17(2,3)18(4,5)24-19/h7-12H,6H2,1-5H3
InChIKeyFOBNAJPOFAINSI-UHFFFAOYSA-N
XLogP2.84
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9963444, Example 115
CID 118524766
2-Phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 49758720
2-Methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 70687769
5-methoxy-2-phenyl-N-propan-2-ylpyrimidin-4-amine
CID 51040074
5-(2-Fluoro-octyloxy)-2-(4'-pentyl-biphenyl-4-yl)-pyrimidine
CID 18647407
5-((5-Phenylpentyl)oxy)pyrimidine-2-carbonitrile
CID 118524853
4-Chloro-5-methoxy-2-phenylpyrimidine
CID 4326039
5-Methoxy-2-phenylpyrimidine
CID 21620168
(R)-(-)-2-(2',3'-Difluoro-4'-pentylphenyl)-5-(2-fluorooctyloxy)pyrimidine
CID 10993240
2-[4-[(3S)-3-fluorononyl]phenyl]-5-octoxypyrimidine
CID 11144431
5-Methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 13931576
2-(4-Fluorophenyl)-5-pentoxypyrimidine
CID 15095346

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 66634797) is 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CCOc1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)nc1.
What is the InChIKey of 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is FOBNAJPOFAINSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3/c1-6-22-15-11-20-16(21-12-15)13-8-7-9-14(10-13)19-23-17(2,3)18(4,5)24-19/h7-12H,6H2,1-5H3.
What are the key properties of 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 326.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 66634797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).