[4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid

C26H25BN2O2 — CID 151348973

IUPAC[4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid
SMILESOB(O)c1ccc(-c2nc(-c3ccccc3)cc(C3CCCCC3)n2)c2ccccc12
InChIInChI=1S/C26H25BN2O2/c30-27(31)23-16-15-22(20-13-7-8-14-21(20)23)26-28-24(18-9-3-1-4-10-18)17-25(29-26)19-11-5-2-6-12-19/h1,3-4,7-10,13-17,19,30-31H,2,5-6,11-12H2
InChIKeyOMBUYNDECYBZFF-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.69
Rot. Bonds4

About [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid

[4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid (PubChem CID 151348973) has the molecular formula C26H25BN2O2 and a molecular weight of 408.31 g/mol. Its IUPAC name is [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid
PubChem CID151348973
Molecular FormulaC26H25BN2O2
Molecular Weight408.31 g/mol
Exact Mass408.20
IUPAC Name[4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid
SMILESOB(O)c1ccc(-c2nc(-c3ccccc3)cc(C3CCCCC3)n2)c2ccccc12
InChIInChI=1S/C26H25BN2O2/c30-27(31)23-16-15-22(20-13-7-8-14-21(20)23)26-28-24(18-9-3-1-4-10-18)17-25(29-26)19-11-5-2-6-12-19/h1,3-4,7-10,13-17,19,30-31H,2,5-6,11-12H2
InChIKeyOMBUYNDECYBZFF-UHFFFAOYSA-N
XLogP4.69
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid?
The IUPAC name of [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid (CID 151348973) is [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid.
What is the SMILES notation for [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid?
The canonical SMILES for [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid is OB(O)c1ccc(-c2nc(-c3ccccc3)cc(C3CCCCC3)n2)c2ccccc12.
What is the InChIKey of [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid?
The InChIKey is OMBUYNDECYBZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BN2O2/c30-27(31)23-16-15-22(20-13-7-8-14-21(20)23)26-28-24(18-9-3-1-4-10-18)17-25(29-26)19-11-5-2-6-12-19/h1,3-4,7-10,13-17,19,30-31H,2,5-6,11-12H2.
What are the key properties of [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid?
[4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid has a molecular weight of 408.31 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyclohexyl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]boronic acid is sourced from PubChem (CID 151348973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).