2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one

C14H21BN2O3 — CID 165466315

IUPAC2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one
SMILESCC1(C)OB(c2cnc(C3CCC3)[nH]c2=O)OC1(C)C
InChIInChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)10-8-16-11(17-12(10)18)9-6-5-7-9/h8-9H,5-7H2,1-4H3,(H,16,17,18)
InChIKeyRRQWMXRRFXUWMB-UHFFFAOYSA-N
MW276.14 g/mol
LogP1.34
Rot. Bonds2

About 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one

2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one (PubChem CID 165466315) has the molecular formula C14H21BN2O3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one
PubChem CID165466315
Molecular FormulaC14H21BN2O3
Molecular Weight276.14 g/mol
Exact Mass276.16
IUPAC Name2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one
SMILESCC1(C)OB(c2cnc(C3CCC3)[nH]c2=O)OC1(C)C
InChIInChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)10-8-16-11(17-12(10)18)9-6-5-7-9/h8-9H,5-7H2,1-4H3,(H,16,17,18)
InChIKeyRRQWMXRRFXUWMB-UHFFFAOYSA-N
XLogP1.34
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one
CID 133678807

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one (CID 165466315) is 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one is CC1(C)OB(c2cnc(C3CCC3)[nH]c2=O)OC1(C)C.
What is the InChIKey of 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is RRQWMXRRFXUWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)10-8-16-11(17-12(10)18)9-6-5-7-9/h8-9H,5-7H2,1-4H3,(H,16,17,18).
What are the key properties of 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one?
2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 276.14 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 165466315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).