5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine

C15H18BFN4O2 — CID 90329943

IUPAC5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(-c3cnc(N)nc3)c(F)c2)OC1(C)C
InChIInChI=1S/C15H18BFN4O2/c1-14(2)15(3,4)23-16(22-14)10-5-11(17)12(19-8-10)9-6-20-13(18)21-7-9/h5-8H,1-4H3,(H2,18,20,21)
InChIKeyJUGLEWRRGJJVIT-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.56
Rot. Bonds2

About 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine

5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 90329943) has the molecular formula C15H18BFN4O2 and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID90329943
Molecular FormulaC15H18BFN4O2
Molecular Weight316.15 g/mol
Exact Mass316.15
IUPAC Name5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(-c3cnc(N)nc3)c(F)c2)OC1(C)C
InChIInChI=1S/C15H18BFN4O2/c1-14(2)15(3,4)23-16(22-14)10-5-11(17)12(19-8-10)9-6-20-13(18)21-7-9/h5-8H,1-4H3,(H2,18,20,21)
InChIKeyJUGLEWRRGJJVIT-UHFFFAOYSA-N
XLogP1.56
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine (CID 90329943) is 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine is CC1(C)OB(c2cnc(-c3cnc(N)nc3)c(F)c2)OC1(C)C.
What is the InChIKey of 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is JUGLEWRRGJJVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BFN4O2/c1-14(2)15(3,4)23-16(22-14)10-5-11(17)12(19-8-10)9-6-20-13(18)21-7-9/h5-8H,1-4H3,(H2,18,20,21).
What are the key properties of 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine?
5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 316.15 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 90329943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).