[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid

C13H15BN2O3 — CID 63770082

IUPAC[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
SMILESCc1cc(=O)n(Cc2ccccc2B(O)O)c(C)n1
InChIInChI=1S/C13H15BN2O3/c1-9-7-13(17)16(10(2)15-9)8-11-5-3-4-6-12(11)14(18)19/h3-7,18-19H,8H2,1-2H3
InChIKeyOFZGFTFJKCEELR-UHFFFAOYSA-N
MW258.09 g/mol
LogP-0.41
Rot. Bonds3

About [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid

[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 63770082) has the molecular formula C13H15BN2O3 and a molecular weight of 258.09 g/mol. Its IUPAC name is [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
PubChem CID63770082
Molecular FormulaC13H15BN2O3
Molecular Weight258.09 g/mol
Exact Mass258.12
IUPAC Name[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
SMILESCc1cc(=O)n(Cc2ccccc2B(O)O)c(C)n1
InChIInChI=1S/C13H15BN2O3/c1-9-7-13(17)16(10(2)15-9)8-11-5-3-4-6-12(11)14(18)19/h3-7,18-19H,8H2,1-2H3
InChIKeyOFZGFTFJKCEELR-UHFFFAOYSA-N
XLogP-0.41
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
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 [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid (CID 63770082) is [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid is Cc1cc(=O)n(Cc2ccccc2B(O)O)c(C)n1.
What is the InChIKey of [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is OFZGFTFJKCEELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN2O3/c1-9-7-13(17)16(10(2)15-9)8-11-5-3-4-6-12(11)14(18)19/h3-7,18-19H,8H2,1-2H3.
What are the key properties of [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid?
[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 258.09 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 63770082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).