[2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid

C18H17BN2O4 — CID 2735514

IUPAC[2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C18H17BN2O4/c22-19(23)16-11-20-18(25-13-15-9-5-2-6-10-15)21-17(16)24-12-14-7-3-1-4-8-14/h1-11,22-23H,12-13H2
InChIKeyHVVGEQHZGHNHJD-UHFFFAOYSA-N
MW336.16 g/mol
LogP1.31
Rot. Bonds7

About [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid

[2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid (PubChem CID 2735514) has the molecular formula C18H17BN2O4 and a molecular weight of 336.16 g/mol. Its IUPAC name is [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid
PubChem CID2735514
Molecular FormulaC18H17BN2O4
Molecular Weight336.16 g/mol
Exact Mass336.13
IUPAC Name[2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C18H17BN2O4/c22-19(23)16-11-20-18(25-13-15-9-5-2-6-10-15)21-17(16)24-12-14-7-3-1-4-8-14/h1-11,22-23H,12-13H2
InChIKeyHVVGEQHZGHNHJD-UHFFFAOYSA-N
XLogP1.31
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 51.31
H-Bond Donors ≤ 52
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 [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid (CID 2735514) is [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid is OB(O)c1cnc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid?
The InChIKey is HVVGEQHZGHNHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2O4/c22-19(23)16-11-20-18(25-13-15-9-5-2-6-10-15)21-17(16)24-12-14-7-3-1-4-8-14/h1-11,22-23H,12-13H2.
What are the key properties of [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid?
[2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid has a molecular weight of 336.16 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(phenylmethoxy)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 2735514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).