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

C12H21BN2O4 — CID 2735950

IUPAC[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid
SMILESCC(C)(C)Oc1ncc(B(O)O)c(OC(C)(C)C)n1
InChIInChI=1S/C12H21BN2O4/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6/h7,16-17H,1-6H3
InChIKeySOJAZSRAXNFWRH-UHFFFAOYSA-N
MW268.12 g/mol
LogP0.51
Rot. Bonds3

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

[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid (PubChem CID 2735950) has the molecular formula C12H21BN2O4 and a molecular weight of 268.12 g/mol. Its IUPAC name is [2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid
PubChem CID2735950
Molecular FormulaC12H21BN2O4
Molecular Weight268.12 g/mol
Exact Mass268.16
IUPAC Name[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid
SMILESCC(C)(C)Oc1ncc(B(O)O)c(OC(C)(C)C)n1
InChIInChI=1S/C12H21BN2O4/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6/h7,16-17H,1-6H3
InChIKeySOJAZSRAXNFWRH-UHFFFAOYSA-N
XLogP0.51
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 50.51
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[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid (CID 2735950) is [2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid is CC(C)(C)Oc1ncc(B(O)O)c(OC(C)(C)C)n1.
What is the InChIKey of [2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid?
The InChIKey is SOJAZSRAXNFWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O4/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6/h7,16-17H,1-6H3.
What are the key properties of [2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid?
[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid has a molecular weight of 268.12 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 2735950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).