4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine

C14H18BF3N2O2 — CID 165135096

IUPAC4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2c(C3CC3)ncnc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H18BF3N2O2/c1-12(2)13(3,4)22-15(21-12)9-10(8-5-6-8)19-7-20-11(9)14(16,17)18/h7-8H,5-6H2,1-4H3
InChIKeyHKRDLPALPACYAK-UHFFFAOYSA-N
MW314.12 g/mol
LogP2.67
Rot. Bonds2

About 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine

4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 165135096) has the molecular formula C14H18BF3N2O2 and a molecular weight of 314.12 g/mol. Its IUPAC name is 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID165135096
Molecular FormulaC14H18BF3N2O2
Molecular Weight314.12 g/mol
Exact Mass314.14
IUPAC Name4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2c(C3CC3)ncnc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H18BF3N2O2/c1-12(2)13(3,4)22-15(21-12)9-10(8-5-6-8)19-7-20-11(9)14(16,17)18/h7-8H,5-6H2,1-4H3
InChIKeyHKRDLPALPACYAK-UHFFFAOYSA-N
XLogP2.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine (CID 165135096) is 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine is CC1(C)OB(c2c(C3CC3)ncnc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is HKRDLPALPACYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3N2O2/c1-12(2)13(3,4)22-15(21-12)9-10(8-5-6-8)19-7-20-11(9)14(16,17)18/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine?
4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 314.12 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 165135096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).