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

C18H23BFN3O2 — CID 58456078

IUPAC5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
SMILESCc1cc(Nc2ncc(F)c(C)n2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H23BFN3O2/c1-11-7-13(19-24-17(3,4)18(5,6)25-19)9-14(8-11)23-16-21-10-15(20)12(2)22-16/h7-10H,1-6H3,(H,21,22,23)
InChIKeyGCHRWMQVBVRDDT-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.28
Rot. Bonds3

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

5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine (PubChem CID 58456078) has the molecular formula C18H23BFN3O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
PubChem CID58456078
Molecular FormulaC18H23BFN3O2
Molecular Weight343.21 g/mol
Exact Mass343.19
IUPAC Name5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
SMILESCc1cc(Nc2ncc(F)c(C)n2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H23BFN3O2/c1-11-7-13(19-24-17(3,4)18(5,6)25-19)9-14(8-11)23-16-21-10-15(20)12(2)22-16/h7-10H,1-6H3,(H,21,22,23)
InChIKeyGCHRWMQVBVRDDT-UHFFFAOYSA-N
XLogP3.28
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine (CID 58456078) is 5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine is Cc1cc(Nc2ncc(F)c(C)n2)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine?
The InChIKey is GCHRWMQVBVRDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O2/c1-11-7-13(19-24-17(3,4)18(5,6)25-19)9-14(8-11)23-16-21-10-15(20)12(2)22-16/h7-10H,1-6H3,(H,21,22,23).
What are the key properties of 5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine?
5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine has a molecular weight of 343.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58456078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).