5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine

C15H23BFN3O2 — CID 171110219

IUPAC5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine
SMILESCc1ncnc(N(C)C)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BFN3O2/c1-10-11(13(20(6)7)19-9-18-10)8-12(17)16-21-14(2,3)15(4,5)22-16/h8-9H,1-7H3
InChIKeyXVYXPOUPPNSWLK-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.79
Rot. Bonds3

About 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine

5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine (PubChem CID 171110219) has the molecular formula C15H23BFN3O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine
PubChem CID171110219
Molecular FormulaC15H23BFN3O2
Molecular Weight307.18 g/mol
Exact Mass307.19
IUPAC Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine
SMILESCc1ncnc(N(C)C)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BFN3O2/c1-10-11(13(20(6)7)19-9-18-10)8-12(17)16-21-14(2,3)15(4,5)22-16/h8-9H,1-7H3
InChIKeyXVYXPOUPPNSWLK-UHFFFAOYSA-N
XLogP2.79
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.79
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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 171109663
2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111212
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazole
CID 171111150
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole
CID 171110302
1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole
CID 171110305
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[2-(2-chloro-3-fluoro-6-iodophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111191
2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine
CID 171109689
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
CID 171109649
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,5-dimethyl-1H-pyrrole
CID 171110298

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine?
The IUPAC name of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine (CID 171110219) is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine.
What is the SMILES notation for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine?
The canonical SMILES for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine is Cc1ncnc(N(C)C)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine?
The InChIKey is XVYXPOUPPNSWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFN3O2/c1-10-11(13(20(6)7)19-9-18-10)8-12(17)16-21-14(2,3)15(4,5)22-16/h8-9H,1-7H3.
What are the key properties of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine?
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine has a molecular weight of 307.18 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N,N,6-trimethylpyrimidin-4-amine is sourced from PubChem (CID 171110219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).